Search results for: spatial gradient
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 3152

Search results for: spatial gradient

1982 Physical Properties of Uranium Dinitride UN2 by Using Density Functional Theory (DFT and DFT+U)

Authors: T. Zergoug, S. E. H. Abaidia, A. Nedjar, M. Y. Mokeddem

Abstract:

Physical properties of uranium di-nitride (UN2) were investigated in detail using first principles calculations based on density functional theory. To treat the strong correlation effects caused by 5f Uranium valence electrons, on-site Coulomb interaction correction via the Hubbard-like term, U (DFT+U) was employed. The UN2 structural, mechanical and thermodynamic properties were calculated within DFT and Various U of DFT+U approach. The Perdew–Burke–Ernzerhof (PBE.5.2) version of the generalized gradient approximation (GGA) is used to describe the exchange-correlation with the projector-augmented wave (PAW) pseudo potentials. A comparative study shows that results are improved by using the Hubbard formalism for a certain U value correction like the structural parameter. For some physical properties the variation versus Hubbard U is strong like Young modulus but for others it is weakly noticeable such as the density of state (DOS) or bulk modulus. We noticed also that up from U=7.5 eV, elastic results become not conform to the cubic cell elastic criteria since the C44 values turn out to be negative.

Keywords: uranium diNitride, UN2, DFT+U, elastic properties

Procedia PDF Downloads 446
1981 Cr Induced Magnetization in Zinc-Blende ZnO-Based Diluted Magnetic Semiconductors

Authors: Bakhtiar Ul Haq, R. Ahmed, A. Shaari, Mazmira Binti Mohamed, Nisar Ali

Abstract:

The capability of exploiting the electronic charge and spin properties simultaneously in a single material has made diluted magnetic semiconductors (DMS) remarkable in the field of spintronics. We report the designing of DMS based on zinc-blend ZnO doped with Cr impurity. The full potential linearized augmented plane wave plus local orbital FP-L(APW+lo) method in density functional theory (DFT) has been adapted to carry out these investigations. For treatment of exchange and correlation energy, generalized gradient approximations have been used. Introducing Cr atoms in the matrix of ZnO has induced strong magnetic moment with ferromagnetic ordering at stable ground state. Cr:ZnO was found to favor the short range magnetic interaction that reflect the tendency of Cr clustering. The electronic structure of ZnO is strongly influenced in the presence of Cr impurity atoms where impurity bands appear in the band gap.

Keywords: ZnO, density functional theory, diluted agnetic semiconductors, ferromagnetic materials, FP-L(APW+lo)

Procedia PDF Downloads 424
1980 Revealing the Urban Heat Island: Investigating its Spatial and Temporal Changes and Relationship with Air Quality

Authors: Aneesh Mathew, Arunab K. S., Atul Kumar Sharma

Abstract:

The uncontrolled rise in population has led to unplanned, swift, and unsustainable urban expansion, causing detrimental environmental impacts on both local and global ecosystems. This research delves into a comprehensive examination of the Urban Heat Island (UHI) phenomenon in Bengaluru and Hyderabad, India. It centers on the spatial and temporal distribution of UHI and its correlation with air pollutants. Conducted across summer and winter seasons from 2001 to 2021 in Bangalore and Hyderabad, this study discovered that UHI intensity varies seasonally, peaking in summer and decreasing in winter. The annual maximum UHI intensities range between 4.65 °C to 6.69 °C in Bengaluru and 5.74 °C to 6.82 °C in Hyderabad. Bengaluru particularly experiences notable fluctuations in average UHI intensity. Introducing the Urban Thermal Field Variance Index (UTFVI), the study indicates a consistent strong UHI effect in both cities, significantly impacting living conditions. Moreover, hotspot analysis demonstrates a rising trend in UHI-affected areas over the years in Bengaluru and Hyderabad. This research underscores the connection between air pollutant concentrations and land surface temperature (LST), highlighting the necessity of comprehending UHI dynamics for urban environmental management and public health. It contributes to a deeper understanding of UHI patterns in swiftly urbanizing areas, providing insights into the intricate relationship between urbanization, climate, and air quality. These findings serve as crucial guidance for policymakers, urban planners, and researchers, facilitating the development of innovative, sustainable strategies to mitigate the adverse impacts of uncontrolled expansion while promoting the well-being of local communities and the global environment.

Keywords: urban heat island effect, land surface temperature, air pollution, urban thermal field variance index

Procedia PDF Downloads 80
1979 Transformers in Gene Expression-Based Classification

Authors: Babak Forouraghi

Abstract:

A genetic circuit is a collection of interacting genes and proteins that enable individual cells to implement and perform vital biological functions such as cell division, growth, death, and signaling. In cell engineering, synthetic gene circuits are engineered networks of genes specifically designed to implement functionalities that are not evolved by nature. These engineered networks enable scientists to tackle complex problems such as engineering cells to produce therapeutics within the patient's body, altering T cells to target cancer-related antigens for treatment, improving antibody production using engineered cells, tissue engineering, and production of genetically modified plants and livestock. Construction of computational models to realize genetic circuits is an especially challenging task since it requires the discovery of flow of genetic information in complex biological systems. Building synthetic biological models is also a time-consuming process with relatively low prediction accuracy for highly complex genetic circuits. The primary goal of this study was to investigate the utility of a pre-trained bidirectional encoder transformer that can accurately predict gene expressions in genetic circuit designs. The main reason behind using transformers is their innate ability (attention mechanism) to take account of the semantic context present in long DNA chains that are heavily dependent on spatial representation of their constituent genes. Previous approaches to gene circuit design, such as CNN and RNN architectures, are unable to capture semantic dependencies in long contexts as required in most real-world applications of synthetic biology. For instance, RNN models (LSTM, GRU), although able to learn long-term dependencies, greatly suffer from vanishing gradient and low-efficiency problem when they sequentially process past states and compresses contextual information into a bottleneck with long input sequences. In other words, these architectures are not equipped with the necessary attention mechanisms to follow a long chain of genes with thousands of tokens. To address the above-mentioned limitations of previous approaches, a transformer model was built in this work as a variation to the existing DNA Bidirectional Encoder Representations from Transformers (DNABERT) model. It is shown that the proposed transformer is capable of capturing contextual information from long input sequences with attention mechanism. In a previous work on genetic circuit design, the traditional approaches to classification and regression, such as Random Forrest, Support Vector Machine, and Artificial Neural Networks, were able to achieve reasonably high R2 accuracy levels of 0.95 to 0.97. However, the transformer model utilized in this work with its attention-based mechanism, was able to achieve a perfect accuracy level of 100%. Further, it is demonstrated that the efficiency of the transformer-based gene expression classifier is not dependent on presence of large amounts of training examples, which may be difficult to compile in many real-world gene circuit designs.

Keywords: transformers, generative ai, gene expression design, classification

Procedia PDF Downloads 59
1978 Development and Adaptation of a LGBM Machine Learning Model, with a Suitable Concept Drift Detection and Adaptation Technique, for Barcelona Household Electric Load Forecasting During Covid-19 Pandemic Periods (Pre-Pandemic and Strict Lockdown)

Authors: Eric Pla Erra, Mariana Jimenez Martinez

Abstract:

While aggregated loads at a community level tend to be easier to predict, individual household load forecasting present more challenges with higher volatility and uncertainty. Furthermore, the drastic changes that our behavior patterns have suffered due to the COVID-19 pandemic have modified our daily electrical consumption curves and, therefore, further complicated the forecasting methods used to predict short-term electric load. Load forecasting is vital for the smooth and optimized planning and operation of our electric grids, but it also plays a crucial role for individual domestic consumers that rely on a HEMS (Home Energy Management Systems) to optimize their energy usage through self-generation, storage, or smart appliances management. An accurate forecasting leads to higher energy savings and overall energy efficiency of the household when paired with a proper HEMS. In order to study how COVID-19 has affected the accuracy of forecasting methods, an evaluation of the performance of a state-of-the-art LGBM (Light Gradient Boosting Model) will be conducted during the transition between pre-pandemic and lockdowns periods, considering day-ahead electric load forecasting. LGBM improves the capabilities of standard Decision Tree models in both speed and reduction of memory consumption, but it still offers a high accuracy. Even though LGBM has complex non-linear modelling capabilities, it has proven to be a competitive method under challenging forecasting scenarios such as short series, heterogeneous series, or data patterns with minimal prior knowledge. An adaptation of the LGBM model – called “resilient LGBM” – will be also tested, incorporating a concept drift detection technique for time series analysis, with the purpose to evaluate its capabilities to improve the model’s accuracy during extreme events such as COVID-19 lockdowns. The results for the LGBM and resilient LGBM will be compared using standard RMSE (Root Mean Squared Error) as the main performance metric. The models’ performance will be evaluated over a set of real households’ hourly electricity consumption data measured before and during the COVID-19 pandemic. All households are located in the city of Barcelona, Spain, and present different consumption profiles. This study is carried out under the ComMit-20 project, financed by AGAUR (Agència de Gestiód’AjutsUniversitaris), which aims to determine the short and long-term impacts of the COVID-19 pandemic on building energy consumption, incrementing the resilience of electrical systems through the use of tools such as HEMS and artificial intelligence.

Keywords: concept drift, forecasting, home energy management system (HEMS), light gradient boosting model (LGBM)

Procedia PDF Downloads 105
1977 Newly Designed Ecological Task to Assess Cognitive Map Reading Ability: Behavioral Neuro-Anatomic Correlates of Mental Navigation

Authors: Igor Faulmann, Arnaud Saj, Roland Maurer

Abstract:

Spatial cognition consists in a plethora of high level cognitive abilities: among them, the ability to learn and to navigate in large scale environments is probably one of the most complex skills. Navigation is thought to rely on the ability to read a cognitive map, defined as an allocentric representation of ones environment. Those representations are of course intimately related to the two geometrical primitives of the environment: distance and direction. Also, many recent studies point to a predominant hippocampal and para-hippocampal role in spatial cognition, as well as in the more specific cluster of navigational skills. In a previous study in humans, we used a newly validated test assessing cognitive map processing by evaluating the ability to judge relative distances and directions: the CMRT (Cognitive Map Recall Test). This study identified in topographically disorientated patients (1) behavioral differences between the evaluation of distances and of directions, and (2) distinct causality patterns assessed via VLSM (i.e., distinct cerebral lesions cause distinct response patterns depending on the modality (distance vs direction questions). Thus, we hypothesized that: (1) if the CMRT really taps into the same resources as real navigation, there would be hippocampal, parahippocampal, and parietal activation, and (2) there exists underlying neuroanatomical and functional differences between the processing of this two modalities. Aiming toward a better understanding of the neuroanatomical correlates of the CMRT in humans, and more generally toward a better understanding of how the brain processes the cognitive map, we adapted the CMRT as an fMRI procedure. 23 healthy subjects (11 women, 12 men), all living in Geneva for at least 2 years, underwent the CMRT in fMRI. Results show, for distance and direction taken together, than the most active brain regions are the parietal, frontal and cerebellar parts. Additionally, and as expected, patterns of brain activation differ when comparing the two modalities. Furthermore, distance processing seems to rely more on parietal regions (compared to other brain regions in the same modality and also to direction). It is interesting to notice that no significant activity was observed in the hippocampal or parahippocampal areas. Direction processing seems to tap more into frontal and cerebellar brain regions (compared to other brain regions in the same modality and also to distance). Significant hippocampal and parahippocampal activity has been shown only in this modality. This results demonstrated a complex interaction of structures which are compatible with response patterns observed in other navigational tasks, thus showing that the CMRT taps at least partially into the same brain resources as real navigation. Additionally, differences between the processing of distances and directions leads to the conclusion that the human brain processes each modality distinctly. Further research should focus on the dynamics of this processing, allowing a clearer understanding between the two sub-processes.

Keywords: cognitive map, navigation, fMRI, spatial cognition

Procedia PDF Downloads 294
1976 Seasonal Assessment of Snow Cover Dynamics Based on Aerospace Multispectral Data on Livingston Island, South Shetland Islands in Antarctica and on Svalbard in Arctic

Authors: Temenuzhka Spasova, Nadya Yanakieva

Abstract:

Snow modulates the hydrological cycle and influences the functioning of ecosystems and is a significant resource for many populations whose water is harvested from cold regions. Snow observations are important for validating climate models. The accumulation and rapid melt of snow are two of the most dynamical seasonal environmental changes on the Earth’s surface. The actuality of this research is related to the modern tendencies of the remote sensing application in the solution of problems of different nature in the ecological monitoring of the environment. The subject of the study is the dynamic during the different seasons on Livingstone Island, South Shetland Islands in Antarctica and on Svalbard in Arctic. The objects were analyzed and mapped according to the Еuropean Space Agency data (ESA), acquired by sensors Sentinel-1 SAR (Synthetic Aperture Radar), Sentinel 2 MSI and GIS. Results have been obtained for changes in snow coverage during the summer-winter transition and its dynamics in the two hemispheres. The data used is of high time-spatial resolution, which is an advantage when looking at the snow cover. The MSI images are with different spatial resolution at the Earth surface range. The changes of the environmental objects are shown with the SAR images and different processing approaches. The results clearly show that snow and snow melting can be best registered by using SAR data via hh- horizontal polarization. The effect of the researcher on aerospace data and technology enables us to obtain different digital models, structuring and analyzing results excluding the subjective factor. Because of the large extent of terrestrial snow coverage and the difficulties in obtaining ground measurements over cold regions, remote sensing and GIS represent an important tool for studying snow areas and properties from regional to global scales.

Keywords: climate changes, GIS, remote sensing, SAR images, snow coverage

Procedia PDF Downloads 217
1975 A Boundary Fitted Nested Grid Model for Tsunami Computation along Penang Island in Peninsular Malaysia

Authors: Md. Fazlul Karim, Ahmad Izani Md. Ismail, Mohammed Ashaque Meah

Abstract:

This paper focuses on the development of a 2-D Boundary Fitted and Nested Grid (BFNG) model to compute the tsunami propagation of Indonesian tsunami 2004 along the coastal region of Penang in Peninsular Malaysia. In the presence of a curvilinear coastline, boundary fitted grids are suitable to represent the model boundaries accurately. On the other hand, when large gradient of velocity within a confined area is expected, the use of a nested grid system is appropriate to improve the numerical accuracy with the least grid numbers. This paper constructs a shallow water nested and orthogonal boundary fitted grid model and presents computational results of the tsunami impact on the Penang coast due to the Indonesian tsunami of 2004. The results of the numerical simulations are compared with available data.

Keywords: boundary fitted nested model, tsunami, Penang Island, 2004 Indonesian Tsunami

Procedia PDF Downloads 322
1974 Spectroscopic Autoradiography of Alpha Particles on Geologic Samples at the Thin Section Scale Using a Parallel Ionization Multiplier Gaseous Detector

Authors: Hugo Lefeuvre, Jerôme Donnard, Michael Descostes, Sophie Billon, Samuel Duval, Tugdual Oger, Herve Toubon, Paul Sardini

Abstract:

Spectroscopic autoradiography is a method of interest for geological sample analysis. Indeed, researchers may face different issues such as radioelement identification and quantification in the field of environmental studies. Imaging gaseous ionization detectors find their place in geosciences for conducting specific measurements of radioactivity to improve the monitoring of natural processes using naturally-occurring radioactive tracers, but also for the nuclear industry linked to the mining sector. In geological samples, the location and identification of the radioactive-bearing minerals at the thin-section scale remains a major challenge as the detection limit of the usual elementary microprobe techniques is far higher than the concentration of most of the natural radioactive decay products. The spatial distribution of each decay product in the case of uranium in a geomaterial is interesting for relating radionuclides concentration to the mineralogy. The present study aims to provide spectroscopic autoradiography analysis method for measuring the initial energy of alpha particles with a parallel ionization multiplier gaseous detector. The analysis method has been developed thanks to Geant4 modelling of the detector. The track of alpha particles recorded in the gas detector allow the simultaneous measurement of the initial point of emission and the reconstruction of the initial particle energy by a selection based on the linear energy distribution. This spectroscopic autoradiography method was successfully used to reproduce the alpha spectra from a 238U decay chain on a geological sample at the thin-section scale. The characteristics of this measurement are an energy spectrum resolution of 17.2% (FWHM) at 4647 keV and a spatial resolution of at least 50 µm. Even if the efficiency of energy spectrum reconstruction is low (4.4%) compared to the efficiency of a simple autoradiograph (50%), this novel measurement approach offers the opportunity to select areas on an autoradiograph to perform an energy spectrum analysis within that area. This opens up possibilities for the detailed analysis of heterogeneous geological samples containing natural alpha emitters such as uranium-238 and radium-226. This measurement will allow the study of the spatial distribution of uranium and its descendants in geo-materials by coupling scanning electron microscope characterizations. The direct application of this dual modality (energy-position) of analysis will be the subject of future developments. The measurement of the radioactive equilibrium state of heterogeneous geological structures, and the quantitative mapping of 226Ra radioactivity are now being actively studied.

Keywords: alpha spectroscopy, digital autoradiography, mining activities, natural decay products

Procedia PDF Downloads 150
1973 The Art of Resilience in the Case of Skopje

Authors: Kristina Nikolovska

Abstract:

Social movements have become common in the Post Yugoslav cities. Consequently, the wave of activism has been considerably present in Skopje. Starting from 2009 the activist wave in Skopje emerged with the notion of the city. Diversity of initiatives appeared in the city in order to defend places that have been contested by the urban development project SK2014. The activist wave diffused into many different initiatives and diversity of issues. The result was unification in one massive movement in 2016, called 'The Colourful Revolution'. The paper explores the scope of activism in Skopje, with taking into consideration the influence of the spatial transformation, the project SK2014. Moreover, it examines the processes of spatiality into shaping the contention in Skopje, focusing on interdisciplinary and comprehensive approaches. Except the diversity of theoretical framework mainly founded on contentious politics theory and space elaboration from different perspectives, the study is founded on field work based on conducted interviews. Using an interdisciplinary approach and focusing on three main dimensions, the research contributes to understand the dynamics of the activist wave and importance of spatial processes in the creation of the contention in Skopje. Moreover, it elaborates the characteristics, possible effects, and reflections of the cycles of protests in Skopje. The main results of the research showed that dynamics of space is important in the creation of the activist wave in Skopje, moreover space context can give explanation about how opportunities diffuse and transformative power is created. The study contributed into deeper understanding of the importance of spatiality in contentious politics, it showed that in general contentions politics can benefit from deeper analyses of place specificity. Finally, the thesis opposes the traditional linear understanding of social movements, and proposes more dynamic, comprehensive, and sensitive elaboration.

Keywords: contentious politics, place, Skopje, SK2014, social movements, space

Procedia PDF Downloads 229
1972 Saturation Misbehavior and Field Activation of the Mobility in Polymer-Based OTFTs

Authors: L. Giraudet, O. Simonetti, G. de Tournadre, N. Dumelié, B. Clarenc, F. Reisdorffer

Abstract:

In this paper we intend to give a comprehensive view of the saturation misbehavior of thin film transistors (TFTs) based on disordered semiconductors, such as most organic TFTs, and its link to the field activation of the mobility. Experimental evidence of the field activation of the mobility is given for disordered semiconductor based TFTs, when reducing the gate length. Saturation misbehavior is observed simultaneously. Advanced transport models have been implemented in a quasi-2D numerical TFT simulation software. From the numerical simulations it is clearly established that field activation of the mobility alone cannot explain the saturation misbehavior. Evidence is given that high longitudinal field gradient at the drain end of the channel is responsible for an excess charge accumulation, preventing saturation. The two combined effects allow reproducing the experimental output characteristics of short channel TFTs, with S-shaped characteristics and saturation failure.

Keywords: mobility field activation, numerical simulation, OTFT, saturation failure

Procedia PDF Downloads 518
1971 Exploring Methods for Urbanization of 'Village in City' in China: A Case Study of Hangzhou

Authors: Yue Wang, Fan Chen

Abstract:

After the economic reform in 1978, the urbanization in China has grown fast. It urged cities to expand in an unprecedented high speed. Villages around were annexed unprepared, and it turned out to be a new type of community called 'village in city.' Two things happened here. First, the locals gave up farming and turned to secondary industry and tertiary industry, as a result of losing their land. Secondly, attracted by the high income in cities and low rent here, plenty of migrants came into the community. This area is important to a city in rapid growth for providing a transitional zone. But thanks to its passivity and low development, 'village in city' has caused lots of trouble to the city. Densities of population and construction are both high, while facilities are severely inadequate. Unplanned and illegal structures are built, which creates a complex mixed-function area and leads to a bad residential area. Besides, the locals have a strong property right consciousness for the land. It holds back the transformation and development of the community. Although the land capitalization can bring significant benefits, it’s inappropriate to make a great financial compensation to the locals, and considering the large population of city migrants, it’s important to explore the relationship among the 'village in city,' city immigrants and the city itself. Taking the example of Hangzhou, this paper analyzed the developing process, functions spatial distribution, industrial structure and current traffic system of 'village in city.' Above the research on the community, this paper put forward a common method to make urban planning through the following ways: adding city functions, building civil facilities, re-planning functions spatial distribution, changing the constitution of local industry and planning new traffic system. Under this plan, 'village in city' finally can be absorbed into cities and make its own contribution to the urbanization.

Keywords: China, city immigrant, urbanization, village in city

Procedia PDF Downloads 217
1970 Design of Ultra-Light and Ultra-Stiff Lattice Structure for Performance Improvement of Robotic Knee Exoskeleton

Authors: Bing Chen, Xiang Ni, Eric Li

Abstract:

With the population ageing, the number of patients suffering from chronic diseases is increasing, among which stroke is a high incidence for the elderly. In addition, there is a gradual increase in the number of patients with orthopedic or neurological conditions such as spinal cord injuries, nerve injuries, and other knee injuries. These diseases are chronic, with high recurrence and complications, and normal walking is difficult for such patients. Nowadays, robotic knee exoskeletons have been developed for individuals with knee impairments. However, the currently available robotic knee exoskeletons are generally developed with heavyweight, which makes the patients uncomfortable to wear, prone to wearing fatigue, shortening the wearing time, and reducing the efficiency of exoskeletons. Some lightweight materials, such as carbon fiber and titanium alloy, have been used for the development of robotic knee exoskeletons. However, this increases the cost of the exoskeletons. This paper illustrates the design of a new ultra-light and ultra-stiff truss type of lattice structure. The lattice structures are arranged in a fan shape, which can fit well with circular arc surfaces such as circular holes, and it can be utilized in the design of rods, brackets, and other parts of a robotic knee exoskeleton to reduce the weight. The metamaterial is formed by continuous arrangement and combination of small truss structure unit cells, which changes the diameter of the pillar section, geometrical size, and relative density of each unit cell. It can be made quickly through additive manufacturing techniques such as metal 3D printing. The unit cell of the truss structure is small, and the machined parts of the robotic knee exoskeleton, such as connectors, rods, and bearing brackets, can be filled and replaced by gradient arrangement and non-uniform distribution. Under the condition of satisfying the mechanical properties of the robotic knee exoskeleton, the weight of the exoskeleton is reduced, and hence, the patient’s wearing fatigue is relaxed, and the wearing time of the exoskeleton is increased. Thus, the efficiency and wearing comfort, and safety of the exoskeleton can be improved. In this paper, a brief description of the hardware design of the prototype of the robotic knee exoskeleton is first presented. Next, the design of the ultra-light and ultra-stiff truss type of lattice structures is proposed, and the mechanical analysis of the single-cell unit is performed by establishing the theoretical model. Additionally, simulations are performed to evaluate the maximum stress-bearing capacity and compressive performance of the uniform arrangement and gradient arrangement of the cells. Finally, the static analysis is performed for the cell-filled rod and the unmodified rod, respectively, and the simulation results demonstrate the effectiveness and feasibility of the designed ultra-light and ultra-stiff truss type of lattice structures. In future studies, experiments will be conducted to further evaluate the performance of the designed lattice structures.

Keywords: additive manufacturing, lattice structures, metamaterial, robotic knee exoskeleton

Procedia PDF Downloads 106
1969 The Optimal Utilization of Centrally Located Land: The Case of the Bloemfontein Show Grounds

Authors: D. F. Coetzee, M. M. Campbell

Abstract:

The urban environment is constantly expanding and the optimal use of centrally located land is important in terms of sustainable development. Bloemfontein has expanded and this affects land-use functions. The purpose of the study is to examine the possible shift in location of the Bloemfontein show grounds to utilize the space of the grounds more effectively in context of spatial planning. The research method used is qualitative case study research with the case study on the Bloemfontein show grounds. The purposive sample consisted of planners who work or consult in the Bloemfontein area and who are registered with the South African Council for Planners (SACPLAN). Interviews consisting of qualitative open-ended questionnaires were used. When considering relocation the social and economic aspects need to be considered. The findings also indicated a majority consensus that the property can be utilized more effectively in terms of mixed land use. The showground development trust compiled a master plan to ensure that the property is used to its full potential without the relocation of the showground function itself. This Master Plan can be seen as the next logical step for the showground property itself, and it is indeed an attempt to better utilize the land parcel without relocating the show function. The question arises whether the proposed Master Plan is a permanent solution or whether it is merely delaying the relocation of the core showground function to another location. For now, it is a sound solution, making the best out of the situation at hand and utilizing the property more effectively. If the show grounds were to be relocated the researcher proposed a recommendation of mixed-use development, in terms an expansion on the commercial business/retail, together with a sport and recreation function. The show grounds in Bloemfontein are well positioned to capitalize on and to meet the needs of the changing economy, while complimenting the future economic growth strategies of the city if the right plans are in place.

Keywords: centrally located land, spatial planning, show grounds, central business district

Procedia PDF Downloads 413
1968 Computational and Experimental Study of the Mechanics of Heart Tube Formation in the Chick Embryo

Authors: Hadi S. Hosseini, Larry A. Taber

Abstract:

In the embryo, heart is initially a simple tubular structure that undergoes complex morphological changes as it transforms into a four-chambered pump. This work focuses on mechanisms that create heart tube (HT). The early embryo is composed of three relatively flat primary germ layers called endoderm, mesoderm, and ectoderm. Precardiac cells located within bilateral regions of the mesoderm called heart fields (HFs) fold and fuse along the embryonic midline to create the HT. The right and left halves of this plate fold symmetrically to bring their upper edges into contact along the midline, where they fuse. In a region near the fusion line, these layers then separate to generate the primitive HT and foregut, which then extend vertically. The anterior intestinal portal (AIP) is the opening at the caudal end of the foregut, which descends as the HT lengthens. The biomechanical mechanisms that drive this folding are poorly understood. Our central hypothesis is that folding is caused by differences in growth between the endoderm and mesoderm while subsequent extension is driven by contraction along the AIP. The feasibility of this hypothesis is examined using experiments with chick embryos and finite-element modeling (FEM). Fertilized white Leghorn chicken eggs were incubated for approximately 22-33 hours until appropriate Hamburger and Hamilton stage (HH5 to HH9) was reached. To inhibit contraction, embryos were cultured in media containing blebbistatin (myosin II inhibitor) for 18h. Three-dimensional models were created using ABAQUS (D. S. Simulia). The initial geometry consists of a flat plate including two layers representing the mesoderm and endoderm. Tissue was considered as a nonlinear elastic material with growth and contraction (negative growth) simulated using a theory, in which the total deformation gradient is given by F=F^*.G, where G is growth tensor and F* is the elastic deformation gradient tensor. In embryos exposed to blebbistatin, initial folding and AIP descension occurred normally. However, after HFs partially fused to create the upper part of the HT, fusion, and AIP descension stopped, and the HT failed to grow longer. These results suggest that cytoskeletal contraction is required only for the later stages of HT formation. In the model, a larger biaxial growth rate in the mesoderm compared to the endoderm causes the bilayered plate to bend ventrally, as the upper edge moves toward the midline, where it 'fuses' with the other half . This folding creates the upper section of the HT, as well as the foregut pocket bordered by the AIP. After this phase completes by stage HH7, contraction along the arch-shaped AIP pulls the lower edge of the plate downward, stretching the two layers. Results given by model are in reasonable agreement with experimental data for the shape of HT, as well as patterns of stress and strain. In conclusion, results of our study support our hypothesis for the creation of the heart tube.

Keywords: heart tube formation, FEM, chick embryo, biomechanics

Procedia PDF Downloads 296
1967 Thermal Buckling Analysis of Functionally Graded Beams with Various Boundary Conditions

Authors: Gholamreza Koochaki

Abstract:

This paper presents the buckling analysis of functionally graded beams with various boundary conditions. The first order shear deformation beam theory (Timoshenko beam theory) and the classical theory (Euler-Bernoulli beam theory) of Reddy have been applied to the functionally graded beams buckling analysis The material property gradient is assumed to be in thickness direction. The equilibrium and stability equations are derived using the total potential energy equations, classical theory and first order shear deformation theory assumption. The temperature difference and applied voltage are assumed to be constant. The critical buckling temperature of FG beams are upper than the isotropic ones. Also, the critical temperature is different for various boundary conditions.

Keywords: buckling, functionally graded beams, Hamilton's principle, Euler-Bernoulli beam

Procedia PDF Downloads 390
1966 Simultaneous Determination of Some Phenolic Pesticides in Environmental and Biological Samples

Authors: Yasmeen F. Pervez, Etesh K. Janghel, Santosh Kumar Sar

Abstract:

Simple and sensitive analytical thermal gradient-thin layer chromatography technique has been developed for the simultaneous determination of phenolic pesticides like carbaryl, propoxur and carbofuran. It is based on the differential migration of colored derivatives formed by the reaction of hydrolysed phenolic compound with diazotized 3, 4 dimethyl aniline on a silica gel plate. Quantitative evaluation of hydrolyzed phenolic compound is made by visual comparison of intensities of color by spectrophotometry. The color system obeys Beer’s law in the following working range in ppm : carbaryl, 0.5-6.6; propoxur, 0.8-7.2; and carbofuran, 0.2-3.3 respectively. The Molar absorptivity, Sandell’s sensitivity, Correlation coefficient have been determined. The effects of analytical parameters on migration and analysis have been evaluated. The methods are highly reproducible and have been successfully applied to determination of phenolic pesticides in environmental and biological samples.

Keywords: phenolic pesticides (carbaryl, propoxur and carbofuran), 3.4 dimethyl aniline, environmental, biological samples

Procedia PDF Downloads 404
1965 Bit Error Rate Monitoring for Automatic Bias Control of Quadrature Amplitude Modulators

Authors: Naji Ali Albakay, Abdulrahman Alothaim, Isa Barshushi

Abstract:

The most common quadrature amplitude modulator (QAM) applies two Mach-Zehnder Modulators (MZM) and one phase shifter to generate high order modulation format. The bias of MZM changes over time due to temperature, vibration, and aging factors. The change in the biasing causes distortion to the generated QAM signal which leads to deterioration of bit error rate (BER) performance. Therefore, it is critical to be able to lock MZM’s Q point to the required operating point for good performance. We propose a technique for automatic bias control (ABC) of QAM transmitter using BER measurements and gradient descent optimization algorithm. The proposed technique is attractive because it uses the pertinent metric, BER, which compensates for bias drifting independently from other system variations such as laser source output power. The proposed scheme performance and its operating principles are simulated using OptiSystem simulation software for 4-QAM and 16-QAM transmitters.

Keywords: automatic bias control, optical fiber communication, optical modulation, optical devices

Procedia PDF Downloads 186
1964 Liquid Sulphur Storage Tank

Authors: Roya Moradifar, Naser Agharezaee

Abstract:

In this paper corrosion in the liquid sulphur storage tank at South pars gas complex phases 2&3 is presented. This full hot insulated field-erected storage tanks are used for the temporary storage of 1800m3 of molten sulphur. Sever corrosion inside the tank roof was observed during over haul inspections, in the direction of roof gradient. Investigation shown, in spite of other parts of tank there was no insulation around these manholes. Internal steam coils do not maintain a sufficiently high tank roof temperature in the vapor space. Sulphur and formation of liquid water at cool metal surface, this combination leads to the formation of iron sulfide. By employing a distributed external heating system, the temperatures of any point of the tank roof should be based on ambient dew point and the liquid storage solidification point. Also other construction and operation of tank is more important. This paper will review potential corrosion mechanism and operational case study which illustrate the importance of heating systems.

Keywords: tank, steam, corrosion, sulphur

Procedia PDF Downloads 567
1963 On the Utility of Bidirectional Transformers in Gene Expression-Based Classification

Authors: Babak Forouraghi

Abstract:

A genetic circuit is a collection of interacting genes and proteins that enable individual cells to implement and perform vital biological functions such as cell division, growth, death, and signaling. In cell engineering, synthetic gene circuits are engineered networks of genes specifically designed to implement functionalities that are not evolved by nature. These engineered networks enable scientists to tackle complex problems such as engineering cells to produce therapeutics within the patient's body, altering T cells to target cancer-related antigens for treatment, improving antibody production using engineered cells, tissue engineering, and production of genetically modified plants and livestock. Construction of computational models to realize genetic circuits is an especially challenging task since it requires the discovery of the flow of genetic information in complex biological systems. Building synthetic biological models is also a time-consuming process with relatively low prediction accuracy for highly complex genetic circuits. The primary goal of this study was to investigate the utility of a pre-trained bidirectional encoder transformer that can accurately predict gene expressions in genetic circuit designs. The main reason behind using transformers is their innate ability (attention mechanism) to take account of the semantic context present in long DNA chains that are heavily dependent on the spatial representation of their constituent genes. Previous approaches to gene circuit design, such as CNN and RNN architectures, are unable to capture semantic dependencies in long contexts, as required in most real-world applications of synthetic biology. For instance, RNN models (LSTM, GRU), although able to learn long-term dependencies, greatly suffer from vanishing gradient and low-efficiency problem when they sequentially process past states and compresses contextual information into a bottleneck with long input sequences. In other words, these architectures are not equipped with the necessary attention mechanisms to follow a long chain of genes with thousands of tokens. To address the above-mentioned limitations, a transformer model was built in this work as a variation to the existing DNA Bidirectional Encoder Representations from Transformers (DNABERT) model. It is shown that the proposed transformer is capable of capturing contextual information from long input sequences with an attention mechanism. In previous works on genetic circuit design, the traditional approaches to classification and regression, such as Random Forrest, Support Vector Machine, and Artificial Neural Networks, were able to achieve reasonably high R2 accuracy levels of 0.95 to 0.97. However, the transformer model utilized in this work, with its attention-based mechanism, was able to achieve a perfect accuracy level of 100%. Further, it is demonstrated that the efficiency of the transformer-based gene expression classifier is not dependent on the presence of large amounts of training examples, which may be difficult to compile in many real-world gene circuit designs.

Keywords: machine learning, classification and regression, gene circuit design, bidirectional transformers

Procedia PDF Downloads 59
1962 Prediction Study of the Structural, Elastic and Electronic Properties of the Parent and Martensitic Phases of Nonferrous Ti, Zr, and Hf Pure Metals

Authors: Tayeb Chihi, Messaoud Fatmi

Abstract:

We present calculations of the structural, elastic and electronic properties of nonferrous Ti, Zr, and Hf pure metals in both parent and martensite phases in bcc and hcp structures respectively. They are based on the generalized gradient approximation (GGA) within the density functional theory (DFT). The shear modulus, Young's modulus and Poisson's ratio for Ti, Zr, and Hf metals have were calculated and compared with the corresponding experimental values. Using elastic constants obtained from calculations GGA, the bulk modulus along the crystallographic axes of single crystals was calculated. This is in good agreement with experiment for Ti and Zr, whereas the hcp structure for Hf is a prediction. At zero temperature and zero pressure, the bcc crystal structure is found to be mechanically unstable for Ti, Zr, and Hf. In our calculations the hcp structures is correctly found to be stable at the equilibrium volume. In the electronic density of states (DOS), the smaller n(EF) is, the more stable the compound is. Therefore, in agreement with the results obtained from the total energy minimum.

Keywords: Ti, Zr, Hf, pure metals, transformation, energy

Procedia PDF Downloads 350
1961 Analytical and Numerical Modeling of Strongly Rotating Rarefied Gas Flows

Authors: S. Pradhan, V. Kumaran

Abstract:

Centrifugal gas separation processes effect separation by utilizing the difference in the mole fraction in a high speed rotating cylinder caused by the difference in molecular mass, and consequently the centrifugal force density. These have been widely used in isotope separation because chemical separation methods cannot be used to separate isotopes of the same chemical species. More recently, centrifugal separation has also been explored for the separation of gases such as carbon dioxide and methane. The efficiency of separation is critically dependent on the secondary flow generated due to temperature gradients at the cylinder wall or due to inserts, and it is important to formulate accurate models for this secondary flow. The widely used Onsager model for secondary flow is restricted to very long cylinders where the length is large compared to the diameter, the limit of high stratification parameter, where the gas is restricted to a thin layer near the wall of the cylinder, and it assumes that there is no mass difference in the two species while calculating the secondary flow. There are two objectives of the present analysis of the rarefied gas flow in a rotating cylinder. The first is to remove the restriction of high stratification parameter, and to generalize the solutions to low rotation speeds where the stratification parameter may be O (1), and to apply for dissimilar gases considering the difference in molecular mass of the two species. Secondly, we would like to compare the predictions with molecular simulations based on the direct simulation Monte Carlo (DSMC) method for rarefied gas flows, in order to quantify the errors resulting from the approximations at different aspect ratios, Reynolds number and stratification parameter. In this study, we have obtained analytical and numerical solutions for the secondary flows generated at the cylinder curved surface and at the end-caps due to linear wall temperature gradient and external gas inflow/outflow at the axis of the cylinder. The effect of sources of mass, momentum and energy within the flow domain are also analyzed. The results of the analytical solutions are compared with the results of DSMC simulations for three types of forcing, a wall temperature gradient, inflow/outflow of gas along the axis, and mass/momentum input due to inserts within the flow. The comparison reveals that the boundary conditions in the simulations and analysis have to be matched with care. The commonly used diffuse reflection boundary conditions at solid walls in DSMC simulations result in a non-zero slip velocity as well as a temperature slip (gas temperature at the wall is different from wall temperature). These have to be incorporated in the analysis in order to make quantitative predictions. In the case of mass/momentum/energy sources within the flow, it is necessary to ensure that the homogeneous boundary conditions are accurately satisfied in the simulations. When these precautions are taken, there is excellent agreement between analysis and simulations, to within 10 %, even when the stratification parameter is as low as 0.707, the Reynolds number is as low as 100 and the aspect ratio (length/diameter) of the cylinder is as low as 2, and the secondary flow velocity is as high as 0.2 times the maximum base flow velocity.

Keywords: rotating flows, generalized onsager and carrier-Maslen model, DSMC simulations, rarefied gas flow

Procedia PDF Downloads 396
1960 On Space Narrative and American Dream in Martin Eden

Authors: Yangyang Zhang

Abstract:

Martin Eden tells about the tragedy of the protagonist Martin Eden’s suicide after his disillusion about American dream. The author Jack London presents various spatial routines of Martin Eden and reveals the involvement of space in realizing American dream: on the one hand, the Berkeley and Oakland cities contribute to Martin’s material success, making his American dream practical, and on the other hand, the two cities involve in the oppression of bourgeoisie ideology to Martin, promoting the domestic imperialization of bourgeoisie ideology represented by American dream. Molded by bourgeoisie ideology in the city, Martin constructed the oriental South Sea, revealing the oversea imperialization of bourgeoisie ideology behind American dream. By exploring the social, historical and political aspects of space, Martin Eden tries to demonstrate the mere material success and imperialism represented by American dream, revealing the fact of the involvement of American dreamin ideological oppression. When Jack London wrote Martin Eden, he had become a famous writer and realized his personal "American dream". He integrated his struggle experience into the protagonist Martin Eden, and also put his critique of the nature of "American dream" in the novel. The concept of the "American Dream" made the United States the land of dreams, and it also made many Americans believe that through personal struggle, they could climb the social ladder. Under the context of rapid growth in economy in the late 19 th century, American dream was reduced to the satisfaction on a material level. When material wealth was fulfilled, many people felt shattered for a variety of reasons, and such a phenomenon was reflected in the literature of disillusionment in 19th-century America.Martin Eden is such a work about disillusion, in which the geographical space becomes the witness of the realization and disillusionment of the protagonist Martin's "American dream". By analyzing the spatial narrative in Martin Eden, this paper reveals that the "American dream" only represents material success for individuals and the imperialization of capitalist ideology, and exposes the ideological nature of the "American Dream".

Keywords: Martin Eden, space, American dream, ideology of imperialism

Procedia PDF Downloads 147
1959 Nanomechanical Characterization of Titanium Alloy Modified by Nitrogen Ion Implantation

Authors: Josef Sepitka, Petr Vlcak, Tomas Horazdovsky, Vratislav Perina

Abstract:

An ion implantation technique was used for designing the surface area of a titanium alloy and for irradiation-enhanced hardening of the surface. The Ti6Al4V alloy was treated by nitrogen ion implantation at fluences of 2·1017 and 4·1017 cm-2 and at ion energy 90 keV. The depth distribution of the nitrogen was investigated by Rutherford Backscattering Spectroscopy. The gradient of mechanical properties was investigated by nanoindentation. The continuous measurement mode was used to obtain depth profiles of the indentation hardness and the reduced storage modulus of the modified surface area. The reduced storage modulus and the hardness increase with increasing fluence. Increased fluence shifts the peak of the mechanical properties as well as the peak of nitrogen concentration towards to the surface. This effect suggests a direct relationship between mechanical properties and nitrogen distribution.

Keywords: nitrogen ion implantation, titanium-based nanolayer, storage modulus, hardness, microstructure

Procedia PDF Downloads 340
1958 Lead and Cadmium Spatial Pattern and Risk Assessment around Coal Mine in Hyrcanian Forest, North Iran

Authors: Mahsa Tavakoli, Seyed Mohammad Hojjati, Yahya Kooch

Abstract:

In this study, the effect of coal mining activities on lead and cadmium concentrations and distribution in soil was investigated in Hyrcanian forest, North Iran. 16 plots (20×20 m2) were established by systematic-randomly (60×60 m2) in an area of 4 ha (200×200 m2-mine entrance placed at center). An area adjacent to the mine was not affected by the mining activity; considered as the controlled area. In order to investigate soil lead and cadmium concentration, one sample was taken from the 0-10 cm in each plot. To study the spatial pattern of soil properties and lead and cadmium concentrations in the mining area, an area of 80×80m2 (the mine as the center) was considered and 80 soil samples were systematic-randomly taken (10 m intervals). Geostatistical analysis was performed via Kriging method and GS+ software (version 5.1). In order to estimate the impact of coal mining activities on soil quality, pollution index was measured. Lead and cadmium concentrations were significantly higher in mine area (Pb: 10.97±0.30, Cd: 184.47±6.26 mg.kg-1) in comparison to control area (Pb: 9.42±0.17, Cd: 131.71±15.77 mg.kg-1). The mean values of the PI index indicate that Pb (1.16) and Cd (1.77) presented slightly polluted. Results of the NIPI index showed that Pb (1.44) and Cd (2.52) presented slight pollution and moderate pollution respectively. Results of variography and kriging method showed that it is possible to prepare interpolation maps of lead and cadmium around the mining areas in Hyrcanian forest. According to results of pollution and risk assessments, forest soil was contaminated by heavy metals (lead and cadmium); therefore, using reclamation and remediation techniques in these areas is necessary.

Keywords: traditional coal mining, heavy metals, pollution indicators, geostatistics, Caspian forest

Procedia PDF Downloads 177
1957 Effect of Accelerated Ions Interacted with Al Targets Using Plasma Focus Device

Authors: Morteza Habibi, Reza Amrollahi

Abstract:

The Aluminum made targets were placed at the central part of a Fillipov type (90KJ) plasma focus cathode. These targets were exposed to perpendicular dense plasma stream incidence. Melt layer erosion by melt motion, surface smoothing, and bubble formation were some of different effects caused by diverse working conditions. Micro hardness of surface layer tends to decrease particularly in the central region of the sample where destruction is more intense. The most pronouced melt motion is registered in the region of the maximum gradient of pressure and the etching of aluminium surface is noticeable in the central part of target. The crater with a maximum depth of 200µm, and the diameter of about 8.5mm is observed close to the mountains. Adding Krypton admixture to the Deuterium gas lead to collapsing bubbles and greater surface damage.

Keywords: fillipov type plasma focus, al target interaction, bubbling effect, melt layer motion, surface smoothing

Procedia PDF Downloads 534
1956 Drought Alters the Expression of a Candidate Zea Mays P-Coumarate 3-Hydroxylase Gene and Caffeic Acid Biosynthesis

Authors: Zintle Kolo, Ndiko Ludidi

Abstract:

The enzymatic activity of p-coumarate 3-hydroxylase (C3H) synthesize caffeic acid from p-coumaric acid. We recently showed that exogenously applied caffeic acid confers salinity tolerance in soybean (Glycine max) by inducing antioxidant enzymatic activity to promote enhanced scavenging or reactive oxygen species, thus limiting salinity-induced oxidative stress. Recent evidence also establishes that pre-treatment of plants with exogenously supplied caffeic acid improves plant tolerance to osmotic stress by improving plant antioxidant capacity and enhancing biosynthesis of compatible solutes. We aimed to identify a C3H in maize (Zea mays) and evaluate the effect of drought on the spatial and temporal expression of the gene encoding the candidate maize C3H (ZmC3H). Primary sequence analysis shows that ZmC3H shares 71% identity with an Arabidopsis thaliana C3H that is implicated in the control of Arabidopsis cell expansion, growth, and responses to stress. In silico ZmC3H promoter analysis reveals the presence of cis-acting elements that interact with transcription factors implicated in plant responses to drought. Spatial expression analysis by semi-quantitative RT-PCR shows that ZmC3H is expressed in both leaves and roots under normal conditions. However, drought represses the expression of ZmC3H in leaves whereas it up-regulates its expression in roots. These changes in ZmC3H expression correlate with the changes in the content of caffeic acid in maize in response to drought. We illustrate the implications of these changes in the expression of the gene in relation to maize responses to drought and discuss the potential of regulating caffeic acid biosynthesis towards genetic improvement of maize tolerance to drought stress. These findings have implications for food security because of the potential of the implications of the study for drought tolerance in maize.

Keywords: caffeic acid, drought-responsive expression, maize drought tolerance, p-coumarate 3-hydroxylase

Procedia PDF Downloads 472
1955 Assessment of Cafe Design Criteria in a Consumerist Society: An Approach on Place Attachment

Authors: Azadeh Razzagh Shoar, Hassan Sadeghi Naeini

Abstract:

There is little doubt that concepts such as space and place have become more common considering that human beings have grown more apart and more than having contact with each other, they are in contact with objects, spaces, and places. Cafés, as a third place which is neither home nor workplace, have attracted these authors’ interests, who are industrial and interior designers. There has been much research on providing suitable cafés, customer behavior, and criteria for spatial sense. However, little research has been carried out on consumerism, desire for variety, and their relationship with changing places, and specifically cafes in term of interior design. In fact, customer’s sense of place has mostly been overlooked. In this case study, authors conducted to challenge the desire for variety and consumerism as well as investigating the addictive factors in cafés. From the designers’ point of view and by collecting data through observing and interviewing café managers, this study investigates and analyzes the customers in two cafes located in a commercial building in northern Tehran (a part of city with above average economic conditions). Since these two cafés are at the same level in terms of interior and spatial design, the question is raised as to why customers patronize the newly built café despite their loyalty to the older café. This study aims to investigate and find the criteria based on the sense of space (café) in a consumerist society, a world where consumption is a myth. Going to cafés in a larger scale than a product can show a selection and finally who you are, where you go, which brand of coffee you prefer, and what time of the day you would like to have your coffee. The results show that since people spend time in cafés more than any other third place, the interaction they have with their environment is more than anything else, and they are consumers of time and place more than coffee or any other product. Also, if there is a sense of consumerism and variety, it is mostly for the place rather than coffee and other products. To satisfy this sense, individuals go to a new place (the new café). It can be easily observed that this sense overshadows the sense of efficiency, design, facilities and all important factor for a café.

Keywords: place, cafe, consumerist society, consumerism, desire for variety

Procedia PDF Downloads 162
1954 Study of the S-Bend Intake Hammershock Based on Improved Delayed Detached Eddy Simulation

Authors: Qun-Feng Zhang, Pan-Pan Yan, Jun Li, Jun-Qing Lei

Abstract:

Numerical investigation of hammershock propagation in the S-bend intake caused by engine surge has been conducted by using Improved Delayed Detach-Eddy Simulation (IDDES). The effects of surge signatures on hammershock characteristics are obtained. It was shown that once the hammershock is produced, it moves upward to the intake entrance quickly with constant speed, however, the strength of hammershock keeps increasing. Meanwhile, being influenced by the centrifugal force, the hammershock strength on the larger radius side is much larger. Hammershock propagation speed and strength are sensitive to the ramp upgradient of surge signature. A larger ramp up gradient results in higher propagation speed and greater strength. Nevertheless, ramp down profile of surge signature have no obvious effect on the propagation speed and strength of hammershock. Increasing the maximum value of surge signature leads to enhance in the intensity of hammershock, they approximately match quadratic function distribution law.

Keywords: hammershock, IDDES, S-bend, surge signature

Procedia PDF Downloads 297
1953 High-Pressure Calculations of the Elastic Properties of ZnSx Se 1−x Alloy in the Virtual-Crystal Approximation

Authors: N. Lebga, Kh. Bouamama, K. Kassali

Abstract:

We report first-principles calculation results on the structural and elastic properties of ZnS x Se1−x alloy for which we employed the virtual crystal approximation provided with the ABINIT program. The calculations done using density functional theory within the local density approximation and employing the virtual-crystal approximation, we made a comparative study between the numerical results obtained from ab-initio calculation using ABINIT or Wien2k within the Density Functional Theory framework with either Local Density Approximation or Generalized Gradient approximation and the pseudo-potential plane-wave method with the Hartwigzen Goedecker Hutter scheme potentials. It is found that the lattice parameter, the phase transition pressure, and the elastic constants (and their derivative with respect to the pressure) follow a quadratic law in x. The variation of the elastic constants is also numerically studied and the phase transformations are discussed in relation to the mechanical stability criteria.

Keywords: density functional theory, elastic properties, ZnS, ZnSe,

Procedia PDF Downloads 572