Search results for: hydric properties

Authors: A. Marolleau, F. Salaun, D. Dupont, H. Gidik, S. Ducept.

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The goal of this study is to analyze the hydric behaviour of textiles which can impact significantly the comfort of the wearer. Indeed, fabrics can be adapted for different climate if hydric and thermal behaviors are known. In this study, fabrics are only submitted to hydric variations. Sorption and desorption isotherms obtained from the dynamic vapour sorption apparatus (DVS) are fitted with the parallel exponential kinetics (PEK), the Hailwood-Horrobin (HH) and the Brunauer-Emmett-Teller (BET) models. One of the major finding is the relationship existing between PEK and HH models. During slow and fast processes, the sorption of water molecules on the polymer can be in monolayer and multilayer form. According to the BET model, moisture regain, a physical property of textiles, show a linear correlation with the total amount of water taken in monolayer. This study provides potential information of the end uses of these fabrics according to the selected activity level.

Keywords: comfort, hydric properties, modelling, underwears

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Authors: Laura Helena Caicedo Lopez, Luis Miguel Contreras Medina, Ramon Gerardo Guevara Gonzales, Juan E. Andrade

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In this study, we evaluated the effect of three different hydric stress conditions: Low (LHS), medium (MHS), and high (HHS) on capsaicinoid content and enzyme regulation of C. annuum plants. Five main peaks were detected using a 2 Hz resolution vibrometer laser (Polytec-B&K). These peaks or “characteristic frequencies” were used as acoustic emissions (AEs) treatment, transforming these signals into audible sound with the frequency (Hz) content of each hydric stress. Capsaicinoids (CAPs) are the main, secondary metabolites of chili pepper plants and are known to increase during hydric stress conditions or short drought-periods. The AEs treatments were applied in two plant stages: the first one was in the pre-anthesis stage to evaluate the genes that encode the transcription of enzymes responsible for diverse metabolic activities of C. annuum plants. For example, the antioxidant responses such as peroxidase (POD), superoxide dismutase (Mn-SOD). Also, phenyl-alanine ammonia-lyase (PAL) involved in the biosynthesis of the phenylpropanoid compounds. The chalcone synthase (CHS) related to the natural defense mechanisms and species-specific aquaporin (CAPIP-1) that regulate the flow of water into and out of cells. The second stage was at 40 days after flowering (DAF) to evaluate the biochemical effect of AEs related to hydric stress on capsaicinoids production. These two experiments were conducted to identify the molecular responses of C. annuum plants to AE. Moreover, to define AEs could elicit any increase in the capsaicinoids content after a one-week exposition to AEs treatments. The results show that all AEs treatment signals (LHS, MHS, and HHS) were significantly different compared to the non-acoustic emission control (NAE). Also, the AEs induced the up-regulation of POD (~2.8, 2.9, and 3.6, respectively). The gene expression of another antioxidant response was particularly treatment-dependent. The HHS induced and overexpression of Mn-SOD (~0.23) and PAL (~0.33). As well, the MHS only induced an up-regulation of the CHs gene (~0.63). On the other hand, CAPIP-1 gene gas down-regulated by all AEs treatments LHS, MHS, and HHS ~ (-2.4, -0.43 and -6.4, respectively). Likewise, the down-regulation showed particularities depending on the treatment. LHS and MHS induced downregulation of the SOD gene ~ (-1.26 and -1.20 respectively) and PAL (-4.36 and 2.05, respectively). Correspondingly, the LHS and HHS showed the same tendency in the CHs gene, respectively ~ (-1.12 and -1.02, respectively). Regarding the elicitation effect of AE on the capsaicinoids content, additional treatment controls were included. A white noise treatment (WN) to prove the frequency-selectiveness of signals and a hydric stressed group (HS) to compare the CAPs content. Our findings suggest that WN and NAE did not present differences statically. Conversely, HS and all AEs treatments induced a significant increase of capsaicin (Cap) and dihydrocapsaicin (Dcap) after one-week of a treatment. Specifically, the HS plants showed an increase of 8.33 times compared to the NAE and WN treatments and 1.4 times higher than the MHS, which was the AEs treatment with a larger induction of Capsaicinoids among treatments (5.88) and compared to the controls.

Keywords: acoustic emission, capsaicinoids, elicitors, hydric stress, plant signaling

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Authors: Hachmi Toifane, Pierre Tittelein, Anh Dung Tran Le, Laurent Zalewsi

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This study introduces a composite material composed of bio-sourced phase-change material (PCM) of plant origin combined with hemp shives, developed in response to environmental challenges in the construction sector. The state of the art emphasizes the low thermal storage capacity of bio-based materials and highlights increasing need for developing sustainable materials that offer optimal thermal, mechanical, and hydric performances. The combining of PCM's thermal properties and hygric properties of hemp shives results in a material that combines lightness, strength, and hygrothermal regulation. Various formulations are being assessed and compared to conventional hemp concrete. Thermal characterization includes the measurements of thermal conductivity and numerical simulations to evaluate the thermal storage capacity. The results indicate that the addition of PCM significantly enhances the material's thermal storage capacity, positioning this one as a promising, eco-friendly solution for sustainable construction and for improving the energy efficiency of buildings.

Keywords: hemp composite, bio-sourced phase change material, thermal storage, hemp shives

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Authors: Dimitri Bigot, Bruno Malet-Damour, Jérôme Vigneron

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Many studies have been made about using bio-based materials in buildings. The goal is to reduce its environmental footprint by analyzing its life cycle. This can lead to minimize the carbon emissions or energy consumption. A previous work proposed to numerically study the feasibility of using wood chips to regulate relative humidity inside a building. This has shown the capability of a wood chips bed to regulate humidity inside the building, to improve thermal comfort, and so potentially reduce building energy consumption. However, it also shown that some physical parameters of the wood chips must be identified to validate the proposed model and the associated results. This paper presents an experimental setup able to study such a wood chips bed with different solicitations. It consists of a simple duct filled with wood chips and crossed by an air flow with variable temperature and relative humidity. Its main objective is to study the thermal behavior of the wood chips bed by controlling temperature and relative humidity of the air that enters into it and by observing the same parameters at the output. First, the experimental set up is described according to previous results. A focus is made on the particular properties that have to be characterized. Then some case studies are presented in relation to the previous results in order to identify the key physical properties. Finally, the feasibility of the proposed technology is discussed, and some model validation paths are given.

Keywords: wood chips bed, experimental set-up, bio-based material, desiccant, relative humidity, water content, thermal behaviour, air treatment

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Authors: B. Niez, B. Moulia, J. Dlouha, E. Badel

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Trees adjust their development to the environmental conditions they experience. Storms events of last decades showed that acclimation of trees to mechanical stresses due to wind is a very important process that allows the trees to sustain for long years. In the future, trees will experience new wind patterns, namely, more often strong winds and fewer daily moderate winds. Moreover, these patterns will go along with drought periods that may interact with the capacity of trees to adjust their growth to mechanical stresses due to wind. It is necessary to understand the mechanisms of wood functional acclimations to environmental conditions in order to predict their behaviour and in order to give foresters and breeders the relevant tools to adapt their forest management. This work aims to study how trees adjust the mechanical and hydraulic functions of their wood to environmental stresses and how this acclimation may be beneficial for the tree to resist to future stresses. In this work, young poplars were grown under controlled climatic conditions that include permanent environmental stress (daily mechanical stress of the stem by bending and/or hydric stress). Then, the properties of wood formed under these stressed conditions were characterized. First, hydraulic conductivity and sensibility to cavitation were measured at the tissue level in order to evaluate the changes in water transport capacity. Secondly, bending tests and Charpy impact tests were carried out at the millimetric scale to locally measure mechanical parameters such as elastic modulus, elastic limit or rupture energy. These experimental data allow evaluating the impacts of mechanical and water stress on the wood material. At the stem level, they will be merged in an integrative model in order to evaluate the beneficial aspect of wood acclimation for trees.

Keywords: acclimation, environmental stresses, hydraulics, mechanics, wood

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Authors: Felipe Villegas-Velasquez, Harold Pantoja-Villota, Sergio Holguin-Cardona, Alejandro Osorio-Botero, Brayan Candamil-Arango

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Colombian electricity comes mainly from hydric resources, affected by environmental variations such as the El Niño phenomenon. That is why incorporating other types of resources is necessary to provide electricity constantly. This research seeks to fill the wind speed and global solar irradiance dataset for two years with the highest amount of information. A further result is the characterization of the data by region that led to infer which errors occurred and offered the incomplete dataset.

Keywords: energy, wind speed, global solar irradiance, Colombia, imputation

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Authors: N. Benkhettoua, Y. Barkata

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We present first-principles studies of structural and thermodynamic properties of MnNi According to the calculated total energies, by using an all-electron full-potential linear muffin–tin orbital method (FP-LMTO) within LDA and the quasi-harmonic Debye model implemented in the Gibbs program is used for the temperature effect on structural and calorific properties.

Keywords: magnetic materials, structural properties, thermodynamic properties, metallurgical and materials engineering

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Authors: B. Bouadjemi, S. Bentata, A. Abbad, W.Benstaali

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The full-potential linearized augmented plane wave method (FP-LAPW) within the Generalized Gradient Approximation (GGA) is used to calculate the magnetic and optical properties of quaternary GaFeMnN. The results show that the compound becomes magnetic and half metallic and there is an apparition of peaks at low frequencies for the optical properties.

Keywords: optical properties, DFT, Spintronic, wave

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Authors: P. Rutkowski, G. Górny, L. Stobierski, D. Zientara, W. Piekarczyk, K. Tran

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The polycrystalline dense alumina shows thermal conductivity about 30 W/mK and very high electrical resistivity. These last two properties can be modified by introducing commercial relatively cheap graphene nanoparticles which, as two-dimensional flakes show very high thermal and electrical properties. The aim of this work is to show that it is possible to manufacture the anisotropic alumina-graphene material with directed multilayer graphene particles. Such materials can show the anisotropic properties mentioned before.

Keywords: alumina, composite, hot-pressed, graphene, properties

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Authors: S. Louhibi-Fasla, H. Achour, B. Amrani

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The purpose of this work is to provide some additional information to the existing data on the physical properties of AlBi with state-of-the-art first-principles method of the full potential linear augmented plane wave (FPLAPW). Additionally to the structural properties, the electronic properties have also been investigated. The dependence of the volume, the bulk modulus, the variation of the thermal expansion α, as well as the Debye temperature are successfully obtained in the whole range from 0 to 30 GPa and temperature range from 0 to 1200 K. The latter are the basis of solid-state science and industrial applications and their study is of importance to extend our knowledge on their specific behaviour when undergoing severe constraints of high pressure and high temperature environments.

Keywords: AlBi, FP-LAPW, structural properties, electronic properties

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Authors: Lenka Matulova

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Geopolymers are alumosilicate materials that have long been studied. Despite this fact, little is known about the long-term stability of geopolymer mechanical and structural properties, so crucial for their successful industrial application. To improve understanding, we investigated the effect of four different types of environments on the mechanical and structural properties of a metakaolin-based geopolymer (MK GP). The MK GP samples were stored in laboratory conditions (control samples), in water at 20 °C, in water at 80 °C, and outside exposed to the weather. Compressive and tensile strengths were measured after 28, 56, 90, and 360 days. In parallel, structural properties were analyzed using XRD, SEM, and mercury intrusion porosimetry. Whereas the mechanical properties of the samples in laboratory conditions and in 20 °C water were stable, the mechanical properties of the outdoor samples and the samples 80 °C water decreased noticeably after 360 days. Structural analyses were focused on changes in sample microstructure (developing microcrack network, porosity) and identifying zeolites, the presence of which would indicate detrimental processes in the structure that can change it from amorphous to crystalline. No zeolites were found during the 360-day period in MK GP samples, but the reduction in mechanical properties coincided with a developing network of microcracks and changes in pore size distribution.

Keywords: geopolymer, long-term properties, mechanical properties, metakaolin, structural properties

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Authors: H. Assaedi, F. U. A. Shaikh, I. M. Low

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This paper presents the effects of mixing procedures on mechanical properties of flyash-based geopolymer matrices containing nanosilica (NS) at 0.5%, 1.0%, 2.0%, and 3.0% by wt.. Comparison is made with conventional mechanical dry-mixing of NS with flyash and wet-mixing of NS in alkaline solutions. Physical and mechanical properties are investigated using X-Ray Diffraction (XRD) and Scanning Electron Microscope (SEM). Results show that generally the addition of NS particles enhanced the microstructure and improved flexural and compressive strengths of geopolymer nanocomposites. However, samples prepared using dry-mixing approach demonstrate better physical and mechanical properties than wet-mixing of NS.

Keywords: geopolymer, nano-silica, dry mixing, wet mixing, physical properties, mechanical properties

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Authors: Seyed Abbas Tabatabaei, Alireza Kiasat, Ferdows Karimi Alkouhi

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In order to use bitumen in hot mix asphalt, it must have specific characteristics. There are some methods to reach these properties. Using polymer modifiers are one of the methods to modify the bitumen properties. In this paper, the effect of Styrene-Butadiene-Rubber that is one of the bitumen polymer modifiers on rheology properties of bitumen is studied. In this regard, the rheological properties of base bitumen and the modified bitumen with 3, 4, and 5 percent of Styrene-Butadiene-Rubber (SBR) were analysed. The results show that bitumen modified with 5 percent of SBR has the best performance than the other samples.

Keywords: bitumen, polymer modifier, styrene-butadiene-rubber, rheological properties

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Authors: Otokiti Mojeed Jimoh

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This work investigates the possibility of using recycled polyethylene LDPE as a base polymer in production of different products (shoe sole, foot mat, and many more) using carbon black as a filler to improve its mechanical properties, like hardness, tensile stress properties and elongation at break properties, from the result so far gotten there is a possibility that there is an increase in the mechanical properties of the sample compare to natural rubber sample.

Keywords: recycled polyethylene, base polymer, hardness, stress properties

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Authors: M. Momoh, S. Abdullahi, A. U. Moreh

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Zinc oxide (ZnO) thin films were prepared on corning (7059) glass substrates at a thickness of 75.5 and 130.5 nm by RF sputtering technique. The deposition was carried out at room temperature after which the samples were annealed in open air at 150°C. The electrical and structural properties of these films were studied. The electrical properties of the films were monitored by four-point probe method while the structural properties were studied by X-ray diffraction (XRD). It was found that the electrical resistance of the films decreases with increase in the thickness of the films. The XRD analysis of the films showed that the films have a peak located at 34.31°-34.35° with hkl (002). Other parameters calculated include the stress (σ) and the grain size (D).

Keywords: electrical properties, film thickness, structural properties, zinc oxide

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Authors: Abdel-Mohdy, A. Abou-Okeil, S. El-Sabagh, S. M. El-Sawy

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Chitosan polyacrylic acid composite membranes were prepared by a bulk polymerization method in the presence of N, N'-methylene bisacrylamide (crosslinker) and ammonium persulphate as initiator. Membranes prepared from this copolymer in presence and absence of Ag nanoparticles were characterized by measuring mechanical and physical properties, water up-take and antibacterial properties. The results obtained indicated that the prepared membranes have antibacterial properties which increases with adding Ag nanoparticles.

Keywords: Ag nanoparticles , antimicrobial, Membrane, composites, mechanical properties, physical properties

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Authors: Munir Tasdemir

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Polymer/clay composites have received great attention in the past three decades owing to their light weight coupled with significantly better mechanical and barrier properties than the corresponding neat polymer resins. An investigation was carried out on the effects of red mud powder size and ratio on the mechanical and thermal properties of polypropylene /red mud polymer composites. Red mud, in four different concentrations (0, 10, 20 and 30 wt %) and three different powder size (180, 63 and 38 micron) were added to PP to produce composites. The mechanical properties, including the elasticity modulus, tensile & yield strength, % elongation, hardness, Izod impact strength and the thermal properties including the melt flow index, heat deflection temperature and vicat softening point of the composites were investigated. The structures of the composites were investigated by scanning electron microscopy and compared to mechanical and thermal properties as a function of red mud powder content and size.

Keywords: polypropylene, powder, red mud, mechanical properties

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Authors: Manar Y. Abd El-Aziz, Alyaa E. Morgham, Amira A. El-Fallal, Heba Tolla E. Abo El Naga

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Sport wears almost preferred with knitted fabrics, specially interlock construction. But, there is a need for higher comfortability and functional properties for fabrics to be more fitted to this application. This study compared cotton and polyester microfibers and blended them to improve the functional activity of interlock in sport wear by mercerized and non-mercerized. also, fabric dyeing and dyeability are affected by mercerization. Many functional properties, such as UV protection as well as antimicrobial activity. The changes in different mechanical as well as physical properties were investigated. The washing fastness properties of the dyed fabrics are also given. The changes in moisture regain, loss in weight, and burst and burst elongation for all mercerized fabrics have been studied.

Keywords: interlock, mercirization, dyeability, function properties, moisture management

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Authors: F. Abbas Pour Khotbehsara, B. Salehpour, A. Kianvash

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Many industrial materials like magnets need to be tested for the radiation environment expected at linear colliders (LC) where the accelerator and detectors will be subjected to large influences of beta, neutron and gamma’s over their life Gamma irradiation of the permanent sample magnets using a 60Co source was investigated up to an absorbed dose of 700Mrad shows a negligible effect on some magnetic properties of Nd-Fe-B. In this work, it has been tried to investigate the change of some important properties of Barium hexa ferrite. Results showed little decreases of magnetic properties at doses rang of 0.5 to 2.5 Mrad. But at the gamma irradiation dose up to 10 Mrad it is showed a few increase of properties. Also study of gamma irradiation of Nd-Fe-B showed considerably increase of magnetic properties.

Keywords: gamma ray irradiation, hard ferrite, magnetic coefficient, magnetic material, radiation dose

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Authors: Esmat Mohammadinasab, Mostafa Sadeghi

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In this study are computed some thermodynamic properties such as entropy and specific heat capacity, enthalpy, entropy and gibbs free energy in 10 type different Aminoacids using Gaussian software with DFT method and 6-311G basis set. Then some topological indices such as Wiener, shultz are calculated for mentioned molecules. Finaly is showed relationship between thermodynamic peoperties and above topological indices and with different curves is represented that there is a good correlation between some of the quantum properties with topological indices of them. The instructive example is directed to the design of the structure-property model for predicting the thermodynamic properties of the amino acids which are discussed here.

Keywords: amino acids, DFT Method, molecular descriptor, thermodynamic properties

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Authors: Moudar H. A. Zgoul, Amin Al Zamer

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Adhesive materials and adhesion have been the focal point of multiple research works related to numerous applications, particularly, aerospace, and aviation industries. To enhance the properties of conventional adhesive materials, additives have been introduced to the mix in order to enhance their mechanical and physical properties by creating a hybrid adhesive material. The evaluation of the mechanical properties of such hybrid adhesive materials is thus of an essential requirement for the purpose of properly modeling their behavior accurately. This paper presents an approach/tool to simulate the behavior such hybrid adhesives in a way that will allow researchers to better understand their behavior while in service.

Keywords: adhesive materials, analysis, hybrid adhesives, mechanical properties, simulation

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Authors: N. Alhazmi

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Knowing the thermodynamics properties of hydrocarbons is vital when it comes to analyzing the related chemical reaction outcomes and understanding the reaction process, especially in terms of petrochemical industrial applications, combustions, and catalytic reactions. However, measuring the thermodynamics properties experimentally is time-consuming and costly. In this paper, Gaussian process regression (GPR) has been used to directly predict the main thermodynamic properties - standard enthalpy of formation, standard entropy, and heat capacity -for more than 360 cyclic and non-cyclic alkanes, alkenes, and alkynes. A simple workflow has been proposed that can be applied to directly predict the main properties of any hydrocarbon by knowing its descriptors and chemical structure and can be generalized to predict the main properties of any material. The model was evaluated by calculating the statistical error R², which was more than 0.9794 for all the predicted properties.

Keywords: thermodynamic, Gaussian process regression, hydrocarbons, regression, supervised learning, entropy, enthalpy, heat capacity

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Authors: O. Khalaj, B. Mašek, H. Jirková, J. Svoboda

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By using a combination of new technologies together with an unconventional use of different types of materials, specific mechanical properties and structures of the material can be achieved. Some possibilities are enabled by a combination of powder metallurgy in the preparation of a metal matrix with dispersed stable particles achieved by mechanical alloying and hot consolidation. This paper explains the thermomechanical properties of new generation of Oxide Dispersion Strengthened alloys (ODS) within three ranges of temperature with specified deformation profiles. The results show that the mechanical properties of new ODS alloys are significantly affected by the thermomechanical treatment.

Keywords: hot forming, ODS, alloys, thermomechanical, Fe-Al, Al2O3

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Authors: A.Abbad, H.A.Bentounes, W.Benstaali

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The full-potential linearized augmented plane wave method (FP-LAPW) within the Generalized Gradient Approximation (GGA) is used to calculate the magnetic and optical properties of quaternary GaFeMnN. The results show that the compound becomes magnetic and half metallic and there is an apparition of peaks at low frequencies for the optical properties.

Keywords: FP-LAPW, LSDA, magnetic moment, reflectivity

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Authors: İsmail İnce

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The aim of this study is to determine index and mechanical properties of pyroclastic rock in a practical way by means of electrical resistivity method. For this purpose, electrical resistivity, uniaxial compressive strength, point load strength, P-wave velocity, density and porosity values of 10 different pyroclastic rocks were measured in the laboratory. A simple regression analysis was made among the index-mechanical properties of the samples compatible with electrical resistivity values. A strong exponentially relation was found between index-mechanical properties and electrical resistivity values. The electrical resistivity method can be used to assess the engineering properties of the rock from which it is difficult to obtain regular shaped samples as a non-destructive method.

Keywords: electrical resistivity, index-mechanical properties, pyroclastic rocks, regression analysis

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Authors: Ruedee Niyomrath

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This research aimed at surveying the local red clay raw material sources in Samut Songkram province, Thailand to test the physical and chemical properties of the local red clay, including to find the approach to develop the local red clay properties for ceramic production. The findings of this research would be brought to apply in the ceramic production industry of the country all at the upstream level which was the community in the raw material source, at the mid water level which was the ceramic producer and at the downstream level which was the distributor and the consumer as well as the community producer who would apply them to their identity and need of the community business.

Keywords: chemical properties of red clay, physical properties of red clay, ceramic production, red clay product

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Authors: M. Sedlmajer, J. Zach, J. Hroudova, P. Rovnaníkova

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There are several possibilities of reducing the required amount of cement in concrete production. Natural zeolite is one of the raw materials which can partly substitute Portland cement. The effort to reduce the amount of Portland cement used in concrete production is brings both economical as well as ecological benefits. The paper presents the properties of concrete containing natural zeolite as an active admixture in the concrete which partly substitutes Portland cement. The properties discussed here bring information about the basic mechanical properties and frost resistance of concrete containing zeolite. The properties of concretes with the admixture of zeolite are compared with a reference concrete with no content of zeolite. The properties of the individual concretes are observed for 360 days.

Keywords: concrete, zeolite, compressive strength, modulus of elasticity, durability

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Authors: Arnab Majumdar, Sanjoy Sadhukhan

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Although gun barrel steels are an important variety from defense view point, available literatures are very limited. In the present work, an IF grade Ni-Cr-Mo-V high strength low alloy steel is produced in Electric Earth Furnace-ESR Route. Ingot was hot forged to desired dimension with a reduction ratio of 70-75% followed by homogenization, hardening and tempering treatment. Sample chemistry, NMIR, macro and micro structural analyses were done. Mechanical properties which include tensile, impact, and fracture toughness were studied. Ultrasonic testing was done to identify internal flaws. The existing high strength low alloy Ni-Cr-Mo-V steel shows improved properties in modified processing route and heat treatment schedule in comparison to properties noted earlier for manufacturing of gun barrels. The improvement in properties seems to withstand higher explosive loads with the same amount of steel in gun barrel application.

Keywords: gun barrel steels, IF grade, chemistry, physical properties, thermal and mechanical processing, mechanical properties, ultrasonic testing

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Authors: M. Ramesh, Manish K. Niranjan

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The electronic, structural and thermoelectric properties of Mg₂SiSn (110) surface are investigated within the framework of first principle density functional theory and semi classical Boltzmann approach. In particular, directional dependent thermoelectric properties such as electrical conductivity, thermal conductivity, Seebeck coefficient and figure of merit are explored. The (110)-oriented Mg₂SiSn surface exhibits narrow indirect band gap of ~0.17 eV. The thermoelectric properties are found to be significant along the y-axis at 300 K and along x-axis at 500 K. The figure of merit (ZT) for hole carrier concentration is found to be significantly large having magnitude 0.83 (along x-axis) at 500 K and 0.26 (y-axis) at 300 K. Our results suggest that Mg₂SiSn (110) surface is promising for various thermoelectric applications due to its overall good thermoelectric properties.

Keywords: thermoelectric, surface science, semiconducting silicide, first principles calculations

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Authors: Brahim Bahloul, Khatir Babesse, Azzedine Dkhira, Yacine Bahloul, Dalila Hammoutene

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In this paper, we investigate with ab initio calculations some structural and optoelectronic properties of Li₂S compound. The structural and electronic properties of the Li₂S antifluorite structure have been studied by first-principles calculations within the density functional theory (DFT), whereas the optical properties have been obtained using empirical relationships such as the modified Moss relation. Our calculated lattice parameters are in good agreement with the experimental data and other theoretical calculations. The electronic band structures and density of states were obtained. The anti-fluorite Li₂S present an indirect band gap of 3.388 eV at equilibrium. The top of the valence bands reflects the p electronic character for both structures. The calculated energy gaps and optical constants are in good agreement with experimental measurements.

Keywords: Ab initio calculations, antifluorite, electronic properties, optical properties

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