Search results for: phase field crystal model

Authors: Fathi Abubrig, Mohamed Delfag, Suad Abuzariba

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The influence of the crystal field interactions on the mixed spin-3/2 and spin-5/2 ferromagnetic Ising system is considered by using the mean field theory based on Bogoliubov inequality for the Gibbs free energy. The ground-state phase diagram is constructed, the phase diagrams of the second-order critical temperatures are obtained, and the thermal variation of the sublattice magnetizations is investigated in detail. We find some interesting phenomena for the sublattice magnetizations at particular values of the crystal field interactions.

Keywords: crystal field, Ising system, ferromagnetic, magnetization, phase diagrams

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Authors: Y. A. R. Oliveira, M. A. Couto dos Santos, N. B. C. Júnior, S. J. L. Ribeiro, L. D. Carlos

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The Eu(TTA)3(H2O)2 complex (TTA = thenoyltrifluoroacetone) pure (EuTTA) and incorporated in an organicinorganic hybrid material (EuTTA-hyb) are revisited, this time from the crystal field parameters (CFP) and Judd-Ofelt intensity parameters (Ωλ) point of view. A detailed analysis of the emission spectra revealed that the EuTTA phase still remains in the hybrid phase. Sparkle Model calculations of the EuTTA ground state geometry have been performed and satisfactorily compared to the X-ray structure. The observed weaker crystal field strength of the phase generated by the incorporation is promptly interpreted through the existing EXAFS results of the EuTTA-hyb structure. Satisfactory predictions of the CFP, of the 7F1 level splitting and of the Ωλ in all cases were obtained by using the charge factors and polarizabilities as degrees of freedom of non-parametric models.

Keywords: crystal field parameters, europium complexes, Judd-Ofelt intensity parameters

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Authors: Jatupon Em-Udom, Nirand Pisutha-Arnond

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The phase-field-crystal, PFC, approach is a density-functional-type material model with an atomic resolution on a diffusive timescale. Spatially, the model incorporates periodic nature of crystal lattices and can naturally exhibit elasticity, plasticity and crystal defects such as grain boundaries and dislocations. Temporally, the model operates on a diffusive timescale which bypasses the need to resolve prohibitively small atomic-vibration time steps. The PFC model has been used to study many material phenomena such as grain growth, elastic and plastic deformations and solid-solid phase transformations. In this study, the pressure-controlled dynamic equation for the PFC model was developed to simulate a single-component system under externally applied pressure; these coupled equations are important for studies of deformable systems such as those under constant pressure. The formulation is based on the non-equilibrium thermodynamics and the thermodynamics of crystalline solids. To obtain the equations, the entropy variation around the equilibrium point was derived. Then the resulting driving forces and flux around the equilibrium were obtained and rewritten as conventional thermodynamic quantities. These dynamics equations are different from the recently-proposed equations; the equations in this study should provide more rigorous descriptions of the system dynamics under externally applied pressure.

Keywords: driving forces and flux, evolution equation, non equilibrium thermodynamics, Onsager’s reciprocal relation, phase field crystal model, thermodynamics of single-component solid

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Authors: K. Hiro, T. Wada

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Thermodynamic properties of liquids under negative pressures are interesting and important in fields of scienceand technology. Here, phase transitions of a thermotropic liquid crystal are investigatedin a range from positive to negative pressures with a metal Berthelot tube using a commercial pressure transducer.Two co-existinglines, namely crystal (Kr) – nematic (N), and isotropic liquid (I) - nematic (N) lines, weredrawn in a pressure - temperature plane. The I-N line was drawn to ca. -5 (MPa).

Keywords: Berthelot method, liquid crystal, negative pressure, phase transitions

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Authors: Takashi Shimizu, Tomoaki Hashimoto

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Recently, crystal growth technologies have made progress by the requirement for the high quality of crystal materials. To control the crystal growth dynamics actively by external forces is useuful for reducing composition non-uniformity. In this study, a control method based on model predictive control using thermal inputs is proposed for crystal growth dynamics of semiconductor materials. The control system of crystal growth dynamics considered here is governed by the continuity, momentum, energy, and mass transport equations. To establish the control method for such thermal fluid systems, we adopt model predictive control known as a kind of optimal feedback control in which the control performance over a finite future is optimized with a performance index that has a moving initial time and terminal time. The objective of this study is to establish a model predictive control method for crystal growth dynamics of semiconductor materials.

Keywords: model predictive control, optimal control, process control, crystal growth

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Authors: Evgeniya Popova, Vladimir Lesnikov, Nikolay Popov

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High yield complex coatings have been designed for thermally stressed cooled HP turbine blades from single crystal alloys ZHS32-VI-VI and ZHS36 with crystallographic orientation [001]. These coatings provide long-term protection of single crystal blades during operation. The three-layer coatings were prepared as follows: the diffusion barrier layer formation on the alloy surface, the subsequent deposition of the condensed bilayer coatings consisting of an inner layer based on Ni-Cr-Al-Y systems and an outer layer based on the alloyed β-phase. The structure, phase composition of complex coatings and reaction zone interaction with the single-crystal alloys ZHS32-VI and ZHS36-VI were investigated using scanning electron microscope (SEM). The effect of complex protective coatings on the properties of heat-resistant nickel alloys was studied.

Keywords: single crystal nickel alloys, complex heat-resistant coatings, structure, phase composition, properties

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Authors: A. Amar

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A new model, namely the crystal model, has been modified to calculate the radius and density distribution of light nuclei up to ⁸Be. The crystal model has been modified according to solid-state physics, which uses the analogy between nucleon distribution and atoms distribution in the crystal. The model has analytical analysis to calculate the radius where the density distribution of light nuclei has obtained from analogy of crystal lattice. The distribution of nucleons over crystal has been discussed in a general form. The equation that has been used to calculate binding energy was taken from the solid-state model of repulsive and attractive force. The numbers of the protons were taken to control repulsive force, where the atomic number was responsible for the attractive force. The parameter has been calculated from the crystal model was found to be proportional to the radius of the nucleus. The density distribution of light nuclei was taken as a summation of two clusters distribution as in ⁶Li=alpha+deuteron configuration. A test has been done on the data obtained for radius and density distribution using double folding for d+⁶,⁷Li with M3Y nucleon-nucleon interaction. Good agreement has been obtained for both the radius and density distribution of light nuclei. The model failed to calculate the radius of ⁹Be, so modifications should be done to overcome discrepancy.

Keywords: nuclear physics, nuclear lattice, study nucleus as crystal, light nuclei till to ⁸Be

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Authors: Seung-Yeon Kim

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The Ising model, consisting magnetic spins, is the simplest system showing phase transitions and critical phenomena at finite temperatures. The Ising model has played a central role in our understanding of phase transitions and critical phenomena. Also, the Ising model explains the gas-liquid phase transitions accurately. However, the Ising model in a nonzero magnetic field has been one of the most intriguing and outstanding unsolved problems. We study analytically the partition function zeros in the complex magnetic-field plane and the Yang-Lee edge singularity of the infinite-range Ising model in an external magnetic field. In addition, we compare the Yang-Lee edge singularity of the infinite-range Ising model with that of the square-lattice Ising model in an external magnetic field.

Keywords: Ising ferromagnet, magnetic field, partition function zeros, Yang-Lee edge singularity

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Authors: A. Amar

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The angular distributions of the nuclear systems under consideration have been analyzed in the framework of the optical model (OM), where the real part was taken in the crystal model form. A crystal model (CM) has been applied to deuteron elastically scattered by ⁶,⁷Li and ⁹Be. A crystal model (CM) + distorted-wave Born approximation (DWBA) + dynamic polarization potential (DPP) potential has been applied to deuteron elastically scattered by ⁶,⁷Li and 9Be. Also, a crystal model has been applied to ⁶Li elastically scattered by ¹⁶O and ²⁸Sn in addition to the ⁷Li+⁷Li system and the ¹²C(alpha,⁸Be) ⁸Be reaction. The continuum-discretized coupled-channels (CDCC) method has been applied to the ⁷Li+⁷Li system and agreement between the crystal model and the continuum-discretized coupled-channels (CDCC) method has been observed. In general, the models succeeded in reproducing the differential cross sections at the full angular range and for all the energies under consideration.

Keywords: optical model (OM), crystal model (CM), distorted-wave born approximation (DWBA), dynamic polarization potential (DPP), the continuum-discretized coupled-channels (CDCC) method, and deuteron elastically scattered by ⁶, ⁷Li and ⁹Be

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Authors: Xiangxu Chai, Bin Feng, Ping Li, Deyan Zhu, Liquan Wang, Guanzhong Wang, Yukun Jing

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In high power large-aperture laser systems, such as the inertial confinement fusion project, the Nd: glass laser (1053nm) is usually needed to be converted to ultraviolet (UV) light and the fourth harmonic generation (FHG) is one of the most favorite candidates to achieve UV light. Deuterated potassium dihydrogen phosphate (DKDP) crystal is an optimal choice for converting the Nd: glass radiation to the fourth harmonic laser by noncritical phase matching (NCPM). To reduce the damage probability of focusing lens, the DKDP crystal is suggested to be set before the focusing lens. And a converging beam enters the FHG crystal consequently. In this paper, we simulate the process of FHG in the scheme and the dependence of FHG efficiency on the lens’ F is derived. Besides, DKDP crystal with gradient deuterium is proposed to realize the NCPM FHG of the converging beam. At every position, the phase matching is achieved by adjusting the deuterium level, and the FHG efficiency increases as a result. The relation of the lens’ F with the deuterium gradient is investigated as well.

Keywords: fourth harmonic generation, laser induced damage, converging beam, DKDP crystal

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Authors: Y. Shiren, M. Masuzawa, H. Ohkura, T. Yamagata, Y. Aman, N. Kobayashi

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An important problem for the CaSO4/CaSO4･1/2H2O Chemical heat pump (CHP) is that the material is deactivated through repetitive reaction between hydration and dehydration in which the crystal phase of the material is transformed from III-CaSO4 to II-CaSO4. We investigated suppression on the phase change by adding a sulfated compound. The most effective material was MgSO4. MgSO4 doping increased the durability of CaSO4 in the actual CHP repetitive cycle of hydration/dehydration to 3.6 times that of undoped CaSO4. The MgSO4-doped CaSO4 showed a higher phase transition temperature and activation energy for crystal transformation from III-CaSO4 to II-CaSO4. MgSO4 doping decreased the crystal lattice size of CaSO4･1/2H2O and II-CaSO4 to smaller than that of undoped CaSO4. Modification of the crystal structure is considered to be related to the durability change in CaSO4 resulting from MgSO4 doping.

Keywords: CaSO4, chemical heat pump, durability of chemical heat storage material, heat storage

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Authors: Asmaa Zaraq

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In the present work we report X-ray powder diffraction measurements of SrCaCoTeO6 and SrCaNiTeO6, at different temperatures. The crystal structures at room temperature of both compounds are determined; and results showing the existence of high-temperature phase transitions in them are presented. Both compounds have double perovskite structure with 1:1 ordered arrangement of the B site cations. At room temperature their symmetries are described with the P21/n space group, that correspond to the (a+b-b-) tilt system. The evolution with temperature of the structure of both compounds shows the presence of three phase transitions: a continuous one, at 450 and 500 K, a discontinuous one, at 700 and 775 K, and a continuous one at 900 and 950 K for SrCaCoTeO6 and SrCaNiTeO6, respectively with the following phase-transition sequence: P21/n → I2/m → I4/m → Fm-3m.

Keywords: double perovskites, caracterisation DRX, transition de phase

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Authors: Andrii Natochii

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We are currently presenting the recent results from the CERN accelerator facilities obtained in the frame of the UA9 Collaboration. The UA9 experiment investigates how a tiny silicon bent crystal (few millimeters long) can be used for various high-energy physics applications. Due to the huge electrostatic field (tens of GV/cm) between crystalline planes, there is a probability for charged particles, impinging the crystal, to be trapped in the channeling regime. It gives a possibility to steer a high intensity and momentum beam by bending the crystal: channeled particles will follow the crystal curvature and deflect on the certain angle (from tens microradians for LHC to few milliradians for SPS energy ranges). The measurements at SPS, performed in 2017 and 2018, confirmed that the protons deflected by the first crystal, inserted in the primary beam halo, can be caught and channeled by the second crystal. In this configuration, we measure the single pass deflection efficiency of the second crystal and prove our opportunity to perform the fixed target experiment at SPS accelerator (LHC in the future).

Keywords: channeling, double-crystal setup, fixed target experiment, Timepix detector

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Authors: Ashna Babu, Deepshikha Jaiswal Nagar

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Cuprate high-temperature superconductors (HTSCs) have been immensely studied during the past few decades because of their structure which is described as a superlattice of superconducting CuO₂ layers. In particular, YBa₂Cu₃O₆₊δ (YBCO), with its critical temperature of 93 K, has received the most attention due to its well-defined metal stoichiometry and variable oxygen content that determines the carrier doping level. Substitution of metal ions at the Cu site is known to increase the critical current density without destroying superconductivity in YBCO. The construction of vortex phase diagrams is very important for such doped YBCO materials both from a fundamental perspective as well as from a technological perspective. By measuring field-dependent magnetization on annealed single crystals of Al-doped YBCO, YBa₂Cu₃₋ₓAlₓO₆₊δ (Al-YBCO), we were able to observe a second magnetization peak anomaly (SMP) in a very large part of the phase diagram. We were also able to observe the SMP anomaly in temperature-dependent magnetization measurements, the first observation to our knowledge. Critical current densities were calculated using Bean’s critical state model, flux jumps associated with symmetry reorientation of vortex lattice were studied, the oxygen cluster distribution was also analysed, and by incorporating all observations, we made a vortex phase diagram for oxygenated Al-YBCO single crystal.

Keywords: oxygen deficient clusters, second magnetization peak anomaly, flux jumps, vortex phase diagram

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Authors: M. H. Kazemi, D. Salac

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A semi-implicit phase field method for droplet evolution is proposed. Using the phase field Cahn-Hilliard equation, we are able to track the interface in multiphase flow. The idea of a semi-implicit finite difference scheme is reviewed and employed to solve two nonlinear equations, including the Navier-Stokes and the Cahn-Hilliard equations. The use of a semi-implicit method allows us to have larger time steps compared to explicit schemes. The governing equations are coupled and then solved by a GMRES solver (generalized minimal residual method) using modified Gram-Schmidt orthogonalization. To show the validity of the method, we apply the method to the simulation of a rising droplet, a leaky dielectric drop and the coalescence of drops. The numerical solutions to the phase field model match well with existing solutions over a defined range of variables.

Keywords: coalescence, leaky dielectric, numerical method, phase field, rising droplet, semi-implicit method

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Authors: Ilsun Pang, Kwanghun Kim, Sungsun Baik

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Large diameter Si wafer is used as semiconductor substrate. Large diameter Si crystal ingot should be needed in order to increase wafer size. To make convection of large silicon melt stable, magnetic field is normally applied, but magnetic field is expensive and it is not proper to stabilize the large Si melt. To solve the problem, we propose a continuous Czochralski process which can be applied to small melt without magnetic field. We used granule poly, which has size distribution of 1~3 mm and is easily supplied in double crucible during silicon ingot growth. As the result, we produced 420 mm diameter ingot. In this paper, we describe an experimental study on crystal growth of large diameter silicon by Continuous Czochralski process.

Keywords: Czochralski, ingot, silicon crystal, wafer

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Authors: A. Baqqal, O. Abduhamid, H. Abdul-Hameed, T. Messager, G. Ayoub

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In this contribution, the effect of crystal content on the cyclic response of semi-crystalline polyethylene is studied over a large strain range. Experimental observations on a high-density polyethylene with 72% crystal content and an ultralow density polyethylene with 15% crystal content are reported. The cyclic stretching does appear a thermoplastic-like response for high crystallinity and an elastomeric-like response for low crystallinity, both characterized by a stress-softening, a hysteresis and a residual strain, whose amount depends on the crystallinity and the applied strain. Based on the experimental observations, a unified viscoelastic-viscoplastic constitutive model capturing the polyethylene cyclic response features is proposed. A two-phase representation of the polyethylene microstructure allows taking into consideration the effective contribution of the crystalline and amorphous phases to the intermolecular resistance to deformation which is coupled, to capture the strain hardening, to a resistance to molecular orientation. The polyethylene cyclic response features are captured by introducing evolution laws for the model parameters affected by the microstructure alteration due to the cyclic stretching.

Keywords: cyclic loading unloading, polyethylene, semi-crystalline polymer, viscoelastic-viscoplastic constitutive model

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Authors: Pardeep, Yugandhar Bitla, A. K. Patra, G. A. Basheed

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The topological protected nanosized particle-like swirling spin textures, “skyrmion,” has been observed in various ferromagnets with chiral crystal structures like MnSi, FeGe, Cu₂OSeO₃ alloys, however the magnetic ordering in these systems takes place at very low temperatures. For skyrmion-based spintronics devices, the skyrmion phase is required to stabilize in a wide temperature – field (T - H) region. The equilibrium skyrmion phase (SkX) in Co₇Zn₇Mn₆ alloy exists in a narrow T – H region just below transition temperature (TC ~ 215 K) and can be quenched by field cooling as a metastable skyrmion phase (MSkX) below SkX region. To realize robust MSkX at 110 K, field sweep ac susceptibility χ(H) measurements were performed after the zero field cooling (ZFC) and field cooling (FC) process. In ZFC process, the sample was cooled from 320 K to 110 K in zero applied magnetic field and then field sweep measurement was performed (up to 2 T) in positive direction (black curve). The real part of ac susceptibility (χ′(H)) at 110 K in positive field direction after ZFC confirms helical to conical phase transition at low field HC₁ (= 42 mT) and conical to ferromagnetic (FM) transition at higher field HC₂ (= 300 mT). After ZFC, FC measurements were performed i.e., sample was initially cooled in zero fields from 320 to 206 K and then a sample was field cooled in the presence of 15 mT field down to the temperature 110 K. After FC process, isothermal χ(H) was measured in positive (+H, red curve) and negative (-H, blue curve) field direction with increasing and decreasing field upto 2 T. Hysteresis behavior in χ′(H), measured after ZFC and FC process, indicates the stabilization of MSkX at 110 K which is in close agreement with literature. Also, the asymmetry between field-increasing curves measured after FC process in both sides confirm the stabilization of MSkX. In the returning process from the high field polarized FM state, helical state below HC₁ is destroyed and only the conical state is observed. Thus, the robust MSkX state is stabilized below its SkX phase over a much wider T - H region by FC in polycrystalline Co₇Zn₇Mn₆ alloy.

Keywords: skyrmions, magnetic susceptibility, metastable phases, topological phases

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Authors: S. Abd Rahim, F. A. Rahman, E. M. Nasir, N. A. Ramle

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Co-crystal is believed to improve the solubility and dissolution rates and thus, enhanced the bioavailability of poor water soluble drugs particularly during the oral route of administration. With the existing of poorly soluble drugs in pharmaceutical industry, the screening of co-crystal formation using carbamazepine (CBZ) as a model drug compound with dicarboxylic acids co-crystal formers (CCF) namely fumaric (FA) and succinic (SA) acids in ethanol has been studied. The co-crystal formations were studied by varying the mol ratio values of CCF to CBZ to access the effect of CCF concentration on the formation of the co-crystal. Solvent evaporation, slurry, and cooling crystallisations which representing the solution based method co-crystal screening were used. The product crystal from the screening was characterized using X-ray powder diffraction (XRPD). The XRPD pattern profile analysis has shown that the CBZ co-crystals with FA and SA were successfully formed for all ratios studied. The findings revealed that CBZ-FA co-crystal were formed in two different polymorphs. It was found that CBZ-FA form A and form B were formed from evaporation and slurry crystallisation methods respectively. On the other hand, in cooling crystallisation method, CBZ-FA form A was formed at lower mol ratio of CCF to CBZ and vice versa. This study disclosed that different methods and mol ratios during the co-crystal screening can affect the outcome of co-crystal produced such as polymorphic forms of co-crystal and thereof. Thus, it was suggested that careful attentions is needed during the screening since the co-crystal formation is currently one of the promising approach to be considered in research and development for pharmaceutical industry to improve the poorly soluble drugs.

Keywords: co-crystal, dicarboxylic acid, carbamazepine, industry

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Authors: Yunpeng Xia, Jiajia Zha, Haoxin Huang, Hau Ping Chan, Chaoliang Tan

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Although the crystal phase of two-dimensional (2D) transition metal dichalcogenides (TMDs) has been proven to play an essential role in fabricating high-performance electronic devices in the past decade, its effect on the performance of 2D material-based flash memory devices still remains unclear. Here, we report the exploration of the effect of MoTe₂ in different phases as the charge trapping layer on the performance of 2D van der Waals (vdW) heterostructure-based flash memory devices, where the metallic 1T′-MoTe₂ or semiconducting 2H-MoTe₂ nanoflake is used as the floating gate. By conducting comprehensive measurements on the two kinds of vdW heterostructure-based devices, the memory device based on MoS2/h-BN/1T′-MoTe₂ presents much better performance, including a larger memory window, faster switching speed (100 ns) and higher extinction ratio (107), than that of the device based on MoS₂/h-BN/2H-MoTe₂ heterostructure. Moreover, the device based on MoS₂/h-BN/1T′-MoTe₂ heterostructure also shows a long cycle (>1200 cycles) and retention (>3000 s) stability. Our study clearly demonstrates that the crystal phase of 2D TMDs has a significant impact on the performance of nonvolatile flash memory devices based on 2D vdW heterostructures, which paves the way for the fabrication of future high-performance memory devices based on 2D materials.

Keywords: crystal Phase, 2D van der Waals heretostructure, flash memory device, floating gate

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Authors: Mahsa Namvari, Kari Ullakko

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It is well-known that the Co-doping of ferromagnetic shape memory alloys (FSMAs) is a crucial tool to control their multifunctional properties. The present work investigates the use of small quantities of Co to fine-tune the transformation, structure, microstructure, mechanical and magnetic properties of the polycrystalline Ni₄₉.₈Mn₂₈.₅Ga₂₁.₇ (at.%) alloy, At Co concentrations of 1-1.5 at.%, a microstructure with an average grain size of about 2.00 mm was formed with a twin structure, enabling the experimental observation of magnetic-field-induced twin variant rearrangement. At higher levels of Co-doping, the grain size was essentially reduced, and the crystal structure of the martensitic phase became 2M martensite. The decreasing grain size and changing crystal structure are attributed to the progress of γ-phase precipitates. Alongside the academic aspect, the results of the present work point to the commercial advantage of fabricating 10M Co-doped Ni-Mn-Ga actuating elements made from large grains of polycrystalline ingots obtained by a standard melting facility instead of grown single crystals.

Keywords: Ni-Mn-Ga, ferromagnetic shape memory, martensitic phase transformation, grain growth

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Authors: Sunday B. Alabi, Edikan P. Felix, Aniediong M. Umo

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Crystal size distribution is of great importance in the sugar factories. It determines the market value of granulated sugar and also influences the cost of production of sugar crystals. Typically, sugar is produced using fed-batch vacuum evaporative crystallizer. The crystallization quality is examined by crystal size distribution at the end of the process which is quantified by two parameters: the average crystal size of the distribution in the mean aperture (MA) and the width of the distribution of the coefficient of variation (CV). Lack of real-time measurement of the sugar crystal size hinders its feedback control and eventual optimisation of the crystallization process. An attractive alternative is to use a soft sensor (model-based method) for online estimation of the sugar crystal size. Unfortunately, the available models for sugar crystallization process are not suitable as they do not contain variables that can be measured easily online. The main contribution of this paper is the development of a regression model for estimating the sugar crystal size as a function of input variables which are easy to measure online. This has the potential to provide real-time estimates of crystal size for its effective feedback control. Using 7 input variables namely: initial crystal size (Lo), temperature (T), vacuum pressure (P), feed flowrate (Ff), steam flowrate (Fs), initial super-saturation (S0) and crystallization time (t), preliminary studies were carried out using Minitab 14 statistical software. Based on the existing sugar crystallizer models, and the typical ranges of these 7 input variables, 128 datasets were obtained from a 2-level factorial experimental design. These datasets were used to obtain a simple but online-implementable 6-input crystal size model. It seems the initial crystal size (Lₒ) does not play a significant role. The goodness of the resulting regression model was evaluated. The coefficient of determination, R² was obtained as 0.994, and the maximum absolute relative error (MARE) was obtained as 4.6%. The high R² (~1.0) and the reasonably low MARE values are an indication that the model is able to predict sugar crystal size accurately as a function of the 6 easy-to-measure online variables. Thus, the model can be used as a soft sensor to provide real-time estimates of sugar crystal size during sugar crystallization process in a fed-batch vacuum evaporative crystallizer.

Keywords: crystal size, regression model, soft sensor, sugar, vacuum evaporative crystallizer

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Authors: Peter K. Galenko, Stefanie Koch, Markus Rettenmayr, Robert Wonneberger, Evgeny V. Kharanzhevskiy, Maria Zamoryanskaya, Vladimir Ankudinov

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We analyze the structure of undercooled melts, crystal growth kinetics and amorphous/crystalline microstructure of rapidly solidifying glass-forming Pd-based and CuZr-based alloys. A dendrite growth model is developed using a combination of the kinetic phase-field model and mesoscopic sharp interface model. The model predicts features of crystallization kinetics in alloys from thermodynamically controlled growth (governed by the Gibbs free energy change on solidification) to the kinetically limited regime (governed by atomic attachment-detachment processes at the solid/liquid interface). Comparing critical undercoolings observed in the crystallization kinetics with experimental data on melt viscosity, atomistic simulation's data on liquid microstructure and theoretically predicted dendrite growth velocity allows us to conclude that the dendrite growth kinetics strongly depends on the cluster structure changes of the melt. The obtained data of theoretical and experimental investigations are used for interpretation of microstructure of samples processed in electro-magnetic levitator on board International Space Station in the frame of the project "MULTIPHAS" (European Space Agency and German Aerospace Center, 50WM1941) and "KINETIKA" (ROSKOSMOS).

Keywords: dendrite, kinetics, model, solidification

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Authors: Yohei Saika

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On the basis of Bayesian inference using the maximizer of the posterior marginal estimate, we carry out phase unwrapping using multiple interferograms via generalized mean-field theory. Numerical calculations for a typical wave-front in remote sensing using the synthetic aperture radar interferometry, phase diagram in hyper-parameter space clarifies that the present method succeeds in phase unwrapping perfectly under the constraint of surface- consistency condition, if the interferograms are not corrupted by any noises. Also, we find that prior is useful for extending a phase in which phase unwrapping under the constraint of the surface-consistency condition. These results are quantitatively confirmed by the Monte Carlo simulation.

Keywords: Bayesian inference, generalized mean-field theory, phase unwrapping, multiple interferograms, statistical mechanics

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Authors: Z. Miao, Y. Chu, Y. Zhang

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The unique cholesteric phase liquid crystals obtained by mixing nematic liquid crystals with chiral dopants have gained valuable applications in the display field for their selective reflection and circular dichroism properties. The periodic arrangement of the helical structure of cholesteric liquid crystals makes it possible to produce Bragg reflection of circularly polarized light irradiated perpendicularly to the liquid crystals and, therefore, to acquire semi- or fully reflective surfaces or films. If the polymer-liquid crystal composites are combined with polymeric monomers, commercialized reflective broadband films can be fabricated. In this study, the polymer-liquid crystal composites reflecting visible light region (wavelength centered at 550 nm) were studied to analyze the effects of AC electric field at different voltages and frequencies on the optical texture of the composites, as well as the effects of polymerization temperature and ultraviolet (UV) intensity on the polymerization reaction and reflection bandwidth. The optimal sample was finally obtained at 100Hz, 120V, 30℃, 1.00 mW/cm², which provides a research suggestion to solve the influencing factors of visible light reflection bandwidths.

Keywords: cholesteric liquid crystal, reflection bandwidths, negative dielectric anisotropy, planar texture

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Authors: Etienne Bonnaud, David Lindell

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Correlations between microstructure, deformation mechanisms, and mechanical properties in additively manufactured 316L steel components have been investigated. Mechanical properties in the vertical direction (building direction) and in the horizontal direction (in plane directions) are markedly different. Vertically built specimens show lower yield stress but higher elongation than their horizontally built counterparts. Microscopic observations by electron back scattered diffraction (EBSD) for both build orientations reveal a strong [110] fiber texture in the build direction but different grain morphologies. These microstructures are used as input in subsequent crystal plasticity numerical simulations to understand their influence on the deformation mechanisms and the mechanical properties. Mean field simulations using a visco plastic self consistent (VPSC) model were carried out first but did not give results consistent with the tensile test experiments. A more detailed full-field model had to be used based on the Visco Plastic Fast Fourier Transform (VPFTT) method. A more accurate microstructure description was then input to the simulation model, where thin vertical regions of smaller grains were also taken into account. It turned out that these small grain clusters were responsible for the discrepancies in yield stress and hardening. Texture and morphology have a strong effect on mechanical properties. The different mechanical behaviors between vertically and horizontally printed specimens could be explained by means of numerical full-field crystal plasticity simulations, and the presence of thin clusters of smaller grains was shown to play a central role in the deformation mechanisms.

Keywords: additive manufacturing, crystal plasticity, full-field simulations, mean-field simulations, texture

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Authors: Arnab Roy, P. S. Anil Kumar

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We discuss angle dependent changes to the Barkhausen noise signatures of thin epitaxial Fe films upon altering the angle of the applied field. We observe a sub-critical to critical phase transition in the hysteresis loop of the sample upon increasing the out-of-plane component of the applied field. The observations are discussed in the light of simulations of a 2D Gaussian Random Field Ising Model with references to a reducible form of the Random Anisotropy Ising Model.

Keywords: Barkhausen noise, Planar Hall effect, Random Field Ising Model, Random Anisotropy Ising Model

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Authors: Dhaladhuli Pranavi, Amirtham Rajagopal

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There are various failure modes in ceramic matrix composites; notable ones are fiber breakage, matrix cracking and fiber matrix debonding. Crack nucleation and propagation in microstructure of such composites requires an understanding of interaction of crack with the multiple inclusion heterogeneous system and interfaces. In order to assess structural integrity, the material parameters especially of the interface that governs the crack growth should be determined. In the present work, a nonlocal phase field approach is proposed to model the crack interface interaction in such composites. Nonlocal approaches help in understanding the complex mechanisms of delamination growth and mitigation and operates at a material length scale. The performance of the proposed formulation is illustrated through representative numerical examples. The model proposed is implemented in the framework of the finite element method. Several parametric studies on interface crack interaction are conducted. The proposed model is easy and simple to implement and works very well in modeling fracture in composite systems.

Keywords: composite, interface, nonlocal, phase field

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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,

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Authors: Burak Bal, Demircan Canadinc

Abstract:

Dynamic strain aging (DSA), resulting from the reorientation of C-Mn clusters in the core of dislocations, can provide a strain hardening mechanism. In addition, in Hadfield steel, negative strain rate sensitivity is observed due to the DSA. In our study, we incorporated dynamic strain aging onto crystal plasticity computations to predict the local instabilities and corresponding negative strain rate sensitivity. Specifically, the material response of Hadfield steel was obtained from monotonic and strain-rate jump experiments under tensile loading. The strain rate range was adjusted from 10⁻⁴ to 10⁻¹s ⁻¹. The crystal plasticity modeling of the material response was carried out based on Voce-type hardening law and corresponding Voce hardening parameters were determined. The solute pinning effect of carbon atom was incorporated to crystal plasticity simulations at microscale level by computing the shear stress contribution imposed on an arrested dislocation by carbon atom. After crystal plasticity simulations with modifying hardening rule, which takes into account the contribution of DSA, it was seen that the model successfully predicts both the role of DSA and corresponding strain rate sensitivity.

Keywords: crystal plasticity, dynamic strain aging, Hadfield steel, negative strain rate sensitivity

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