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Statistics of grain microstructure evolution under anisotropic grain boundary energies and mobilities using threshold-dynamics Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-28 Jaekwang Kim, Nikhil Chandra Admal
This paper investigates the statistics of two-dimensional grain microstructures during grain growth under anisotropic grain boundary (GB) energies and mobilities. We employ the threshold dynamics method, which allows for unparalleled computational speed, to simulate the full-field curvature motion of grain boundaries in a large polycrystal ensemble. Two sets of numerical experiments are performed to
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Accelerated prediction of stacking fault energy in FCC medium entropy alloys using multilayer perceptron neural networks: correlation and feature analysis Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-27 Swati Mahato, Nilesh P Gurao, Krishanu Biswas
A multilayer perceptron neural networks (MLPNN) model is developed for robust and quick prediction of stacking fault energy (SFE) to overcome the challenges faced in the calculation of SFE via experimentation and atomistic calculations in FCC medium entropy alloys (MEA). The present investigation employs a three-step hybrid feature selection approach to obtain a comprehensive understanding of the prominent
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Complex patterning in jerky flow from time series analysis and numerical simulation Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-26 Claude Fressengeas, Tatiana A Lebedkina, Mikhail A Lebyodkin
The paper is a tribute to Ladislas P Kubin’s long-standing work on the collective behavior of dislocations in jerky flow. In a first part, it reviews his contributions to the statistical, dynamical and multifractal analyses carried out on stress-time series recorded from both single crystals and polycrystalline samples of dilute alloys subjected to tensile tests at constant strain rate. Various spatio-temporal
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Study of crack propagation in multi-phase composites embedded with both stiff and compliant particles using phase field method Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-26 Sarnath Thoudam, Pramod Kumbhar, Anand Krishna Kanjarla, Ratna Kumar Annabattula
Crack propagation in two-phase particle-reinforced composites is extensively studied using the phase field method. Typically, the particle either has a higher stiffness(stiff) or a lower stiffness(compliant) than the matrix. However, the crack propagation in multi-phase composites with both the stiff and compliant particles is not yet understood well. In this work, we report on the crack propagation
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Application of rigorous interface boundary conditions in mesoscale plasticity simulations Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-26 Jinxin Yu, Alfonso H W Ngan, David J Srolovitz, Jian Han
The interactions between dislocations and interface/grain boundaries, including dislocation absorption, transmission, and reflection, have garnered significant attention from the research community for their impact on the mechanical properties of materials. However, the traditional approaches used to simulate grain boundaries lack physical fidelity and are often incompatible across different simulation
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Simulations of the effect of shot peening backstress on nanoindentation Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-26 Hui Chen, Pascale Kanouté, Manuel François
Shot peening is a mechanical surface treatment that can introduce compressive residual stress and work hardening simultaneously. This work hardening, considered as a modification of the elastic region with plastic strain, can be modeled with two types of contributions: isotropic hardening and kinematic hardening. In order to characterize the mechanical properties of the treated surface using the instrumented
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Long-term sealing performance evaluation and service life prediction of O-rings under thermal–mechanical coupling conditions Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-22 Ming Li, Tao Zhang, Xing Fang, Du Zhou, Guoliang Xu, Xiaoming Huang
In service, thermal–mechanical coupling conditions can exacerbate stress relaxation of O-rings and lead to their thermal expansion, further complicating the sealing problem. A finite element method is developed to simulate the mechanical deformation behavior of O-rings under thermal–mechanical coupling conditions, and its validity is verified by comparison with experimental data. Based on a substantial
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Atomistically informed dislocation dynamics simulations: application to dislocation-loop interactions in zirconium Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-21 L M Dupuy, W Kassem, E Clouet, F Onimus
Neutron irradiation of zirconium alloys leads to the formation of high densities of small dislocation loops. Their interactions with gliding dislocations are responsible for hardening and early necking of the material. Multi-scale numerical simulations of the interactions between dislocations and loops are undertaken to predict the mechanical properties evolution of these materials due to irradiation
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Simulation and non-linear optimization of kinetic models for solid-state processes Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-20 Giorgio Luciano, Roman Svoboda
Numerical simulations and optimizations methods are increasingly used in the field of kinetic analysis of solid-state processes, such as the crystallization of glassy materials. The influence of the simulations accuracy (with the two main factors being the initial value of conversion rate and the density of points) on the kinetic distortions was tested for the major solid-state kinetic models: nucleation-growth
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Enhancing mechanical performance of Al0.3CoCrFeNi HEA films through graphene coating: insights from nanoindentation and dislocation mechanism analysis Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-19 Subrata Barman, Kritesh Kumar Gupta, Sudip Dey
The present study comprehensively elucidates the nanoindentation response of graphene-coated Al0.3CoCrFeNi high-entropy alloy (HEA), by investigating the underlying mechanism of dislocation nucleation and propagation on the atomic level. In this regard, a series of molecular dynamics (MD) simulation of nano-indentation is performed over various configurations of pristine and graphene coated Al0.3CoCrFeNi
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Twist angle, strain, corrugation and moire unit cell in twisted bi-layer graphene Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-19 Veer Pal, 0009-0000-5435-5614Ajay1
Knowledge of the internal configuration of carbon atoms inside a moire unit cell of twisted bi-layer graphene (TBG) would enhance the accuracy of many-body quantum mechanical calculations related to TBG. This work put forward a comprehensive theoretical study of moire pattern in TBG, supported with computational analysis; which seek a mechanism to determine the internal configuration of carbon atoms
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Study on the atomic removal behavior and damage formation mechanism of nano cutting copper–nickel alloy with diamond tool Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-16 Yan He, Zikai Gao, Meiling Tang, Xingjun Gao, Lin Fan, Jingting Sun
The effects of tool rake angle and cutting depth on cutting temperature, cutting force, friction coefficient of rake tool face, atomic accumulation of chip flow and removal, surface quality, sub-surface damage layer thickness, atomic stress, and dislocation evolution were studied by molecular dynamics simulations. The results showed that the cutting temperature was concentrated on the chip, and the
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Simulating the replication and entanglement of semi-rigid polymers in nano-injection moulding Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-15 Yuanqi Jiao, Wenshi Ma
Many polymers have been used to design polymer/metal composite structures with high bond strength through nano-moulding technology. However, whether high-molecular-weight polymers flow deeply into nanostructures and whether polymer entanglement hinders complete infiltration remain contentious issues in theoretical studies. In this study, the effects of the injection pressure, molecular weight of the
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Material deformation mechanism of lamellar twined high–entropy alloys during machining Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-14 Thi-Nhai Vu, Van-Trung Pham, Te-Hua Fang
The effects of sample structure and tool geometry are studied under cutting simulation to verify the deformation, removal mechanisms, and subsurface defection of lamellar twined CoCuFeNiPd alloys. These findings suggest that the twin boundary spacing (TBS) and twin inclination angle (β) are the main determinants of surface wear characteristics and cutting-induced surface harm. The maximum cutting force
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Does the Larkin length exist? Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-13 David Rodney, Pierre-Antoine Geslin, Sylvain Patinet, Vincent Démery, Alberto Rosso
The yield stress of random solid solutions is a classic theme in physical metallurgy that currently attracts a renewed interest in connection to high entropy alloys. Here, we revisit this subject using a minimal dislocation dynamics model, where a dislocation is represented as an elastic line with a constant line tension embedded in the stochastic stress field of the solutes. Our exploration of size
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Exploring thermal properties of PbSnTeSe and PbSnTeS high entropy alloys with machine-learned potentials Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-13 Chun-Ming Chang
Lattice thermal conductivity plays an important role in material science, especially significant in thermoelectric materials. Recent research has unveiled the potential of high entropy alloys (HEAs) as good candidates for thermoelectric materials due to their notably low lattice thermal conductivity. This study investigates the lattice thermal conductivities of two specific HEAs, namely PbSnTeSe and
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Accurate and rapid predictions with explainable graph neural networks for small high-fidelity bandgap datasets Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-12 Jianping Xiao, Li Yang, Shuqun Wang
Accurate and rapid bandgap prediction is a fundamental task in materials science. We propose graph neural networks with transfer learning to overcome the scarcity of training data for high-fidelity bandgap predictions. We also add a perturbation-based component to our framework to improve explainability. The experimental results show that a framework consisting of graph-level pre-training and standard
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Performance evaluation of 2D MoS2-based solar cells and realization of transparent ultra-thin devices Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-07 Shweta1, Vinamrita Singh, Kaushal Kumar, Arun Kumar
Molybdenum disulfide (MoS2) is an alternate absorber layer in 2D solar cells owing to its potential of proficient sunlight harvesting. The optimum electrical and optical properties of MoS2 validate it as a suitable photovoltaic absorber material. This work investigates the performance of 2D (and multi-layer) MoS2-based vertically stacked solar cell by numerical simulation process using one dimensional
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Microstructure evolution in 439 stainless steels under tensile: phase field simulation and experiment Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-06 Yongbo Liu, Mingtao Wang, Qingcheng Liu, Jianfeng Jin, Qing Peng, Yaping Zong
A combination of phase-field simulations and experimental validation is utilized to examine the effect of annealing tension on the microstructure evolution of 439 ferrite stainless steel (FSS). The study reveals the competing mechanisms of texture under tensile stress. Furthermore, a phase field model that incorporates anisotropic grain boundary (GB) energy and elastic energy is established. The microstructure
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Study of nanoindentation behavior of NiCrCoAl medium entropy alloys under indentation process using molecular dynamics Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-05 Thi-Thuy Binh Ngo, Van-Thuc Nguyen, Te-Hua Fang
The mechanical properties and deformation behavior of CoCrNiAl medium entropy alloy (MEA) subjected to indentation by an indenter tooltip on the substrate are explored using molecular dynamics (MD) simulation. The study investigates the effects of alloy compositions, temperature variations, and ultra vibration (UV) on parameters, such as total force, shear strain, shear stress, hardness, reduced modulus
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Machine learning enhanced prediction of permittivity of spinel microwave dielectric ceramics compared to traditional C-M calculation Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-02-05 Xiao-Bin Liu, Chang Su, Qiu-Xia Huang, Sheng-Hui Yang, Lei Zhang, Xiao-Lan Xie, Huan-Fu Zhou
Microwave dielectric ceramic (MWDC) is crucial in advancing the development of 5G technology and the communication field. The prediction or calculation of its properties is of great significance for accelerating the design and development of MWDCs. Therefore, the prediction of permittivity of spinel MWDCs based on machine learning was investigated in this work. Firstly, we collected 327 single-phase
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A unique numerical iterative approach for modelling individual phase stress-strain curves in dual phase steel Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-01-31 Silvie Tanu Halim, Eu-Gene Ng
Understanding the effects of martensite volume fractions (V m) in dual phase (DP) steel resulting from heat treatment is crucial for designing structures for mechanical impact resistance and optimizing manufacturing processes. DP steel’s material behaviour depends heavily on its microstructure properties. While stress-strain curves for individual phases in DP steels are often determined using empirical
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Realization of controllable multifunctionality by interfacial engineering: the case of silicene/hBN van der Waals heterostructure Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-01-29 M W Younis, Masood Yousaf, Toheed Akhter, Mubashar Ali, Junaid Munir
The study demonstrates layer-sliding-mediated controlled interfacial engineering to induce multifunctionality into a van der Waals heterostructure (vdWHS), consisting of two-dimensional (2D) silicene and hexagonal boron nitride (hBN). To manifest the aforementioned strategy, silicene is slided over hBN, and the resulting variations in the physical properties such as interfacial electronic and optical
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Understanding neural network tuned Langevin thermostat effect on predicting thermal conductivity of graphene-coated copper using nonequilibrium molecular dynamics simulations Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-01-29 Kasim Toprak
Copper has always been used in thermoelectric applications due to its extensive properties among metals. However, it requires further improving its heat transport performance at the nanosized applications by supporting another high thermal conductivity material. Herein, copper was coated with graphene, and the neural network fitting was employed for the nonequilibrium molecular dynamics simulations
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An ICME framework for short fiber reinforced ceramic matrix composites via direct ink writing Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-01-29 Jason Sun, Joseph J Marziale, Amberlee S Haselhuhn, David Salac, James Chen
A manufacturing-driven ICME framework is proposed to model short fiber reinforced ceramic matrix composites (CMCs) via direct ink writing. Currently, there lacks efforts to investigate the effects of properties of short fiber reinforced CMCs due to fiber alignment variance. A multi-scale modeling approach is presented to use representative volume elements to capture the homogenized mechanical behavior
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Structural descriptors evaluation for MoTa mechanical properties prediction with machine learning Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-01-22 Tingpeng Tao, Shu Li, Dechuang Chen, Shuai Li, Dongrong Liu, Xin Liu, Minghua Chen
Considering all possible crystal structures is essential in computer simulations of alloy properties, but using density functional theory (DFT) is computationally impractical. To address this, four structural descriptors were evaluated using machine learning (ML) models to predict formation energy, elasticity and hardness of MoTa alloys. A total of 612 configurations were generated by the Clusters
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Mechanical behavior of alpha quartz with void defects under tension: a molecular dynamics study using different interatomic potentials Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-01-22 Yu Jia, Huadian Zhang, Manoj K Shukla, Steven Larson, Sasan Nouranian, A M Rajendran, Shan Jiang
This study employs a series of molecular dynamics (MD) simulations, utilizing three commonly used interatomic potentials, i.e. van Beest, Kramer, and van Santen (BKS), Vashishta, and Tersoff to analyze the structural and mechanical characteristics within both void-free and single-void α-quartz configurations. Two distinct ensembles, NVT and NPT, were separately applied to investigate the tensile response
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Response of Mg2X (X = Si, Ge and Sn) compounds to extreme uniaxial compression: first-principles calculations Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-01-22 Fatima Zohra Behar, Said Meskine, Abdelkader Boukortt, Abdesamed Benbedra
In this study, we perform first-principles calculations using density functional theory to examine the structural, electronic, thermodynamic, and thermoelectric properties of the Mg2X (X = Si, Ge and Sn) compounds under uniaxial compression within the generalized gradient and modified Becke–Johnson approximations. It is found that the band gap of Mg2Si, Mg2Ge and Mg2Sn decreases with applied uniaxial
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Investigating the electronic structure, elastic, magnetic, and thermoelectric nature of NiV X Sc1−X Sb quaternary half-Heusler alloys Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2024-01-04 Ghlamallah Benabdellah, Djaafri Toufik, Mohamed Mokhtari, Muhammad Salman Khan, Ahmed M Tawfeek, Hijaz Ahmad
The structural, electronic, magnetic, elastic, and thermoelectric properties of NiV x Sc1−x Sb half Heusler alloys with different compositions were investigated employing a self-consistent first-principles-based calculation that uses the full-potential linearized-augmented-plane-wave method. The structural characteristics, such as the bulk modulus and lattice constants, are examined with various vanadium
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First-principles and machine learning investigation on A4BX6 halide perovskites Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-12-29 Pan Zheng, Yiru Huang, Lei Zhang
The A4BX6 molecular halide perovskites have received attention owing to their interesting optoelectronic properties at the molecular scale; however, a comprehensive dataset of their atomic structures and electronic properties and associated data-driven investigation are still unavailable now, which makes it difficult for inverse materials design for semiconductor applications (e.g. wide band gap semiconductor)
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Predicting multi-component, high-temperature metallic glasses by coupling empirical models, CALPHAD, and a genetic algorithm Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-12-27 Jerry R Howard, Krista Carlson, Leslie T Mushongera
Metallic glasses (MGs) are an emerging class of materials possessing multiple desirable properties including high strength, hardness, and corrosion resistance when compared to their crystalline counterparts. However, most previously studied MGs are not useful in high temperature environments because they undergo the glass transition phenomenon and crystallize below the melting point. In addition, bulk
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Study on the surface microtexture microscopic friction and wear characteristics of 304 stainless steel Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-12-22 Jingting Sun, Zewei Yuan, Meiling Tang, Peng Zheng, Yan He, Ying Wang
In order to reveal the friction behaviour and wear mechanism of nanoscale textures on the friction pair of 304 stainless steel, molecular dynamics simulations were firstly used to investigate the effects of smooth and textured surfaces on the tribological properties of the stainless steel substrate, and then focus on the effects of sliding velocity and depth on the surface morphology, mechanical force
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Exploring the effects of temperature on the mechanical properties of high-entropy alloy (CoCrFeNiAl0.1) based on molecular dynamics simulation Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-12-19 Yunhai Liu, Benteng Che, Xiaowen Wang, Yiyao Luo, Hu Zhang, Ligao Liu, Penghui Xu
In order to further explore the influence of temperature on the face-centered cubic (FCC) single-phase crystal CoCrFeNiAl0.1, we conducted a series of Nano-indentation experiments on CoCrFeNiAl0.1 at different temperatures. At room temperature, the effects of indentation can convert a portion of CoCrFeNiAl0.1’s FCC phase into a funnel-shaped hexagonal close-packed (HCP) phase, resulting less deformation
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Numerical simulation of solar cell performance with copper-based layered perovskite using SCAPS-1D software Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-12-15 Aparna Thankappan
Perovskite solar cells (PSCs) have garnered extensive research interest due to their potential for efficient, flexible, and cost-effective solar energy production, making them suitable for wearable and low-cost applications. In this study, we successfully synthesized layered copper-based perovskite materials, and subsequently conducted simulations using the Solar Cell Capacitance Simulator SCAPS-1D
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Numerical simulation of nanosecond laser drilling of 316L stainless steel: addition of laser focus and analysis of manufacturing process Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-12-08 Junliang Zhao, Chen Li, Jing Wang
A two-dimensional model of nanosecond laser drilling 316L stainless steel was established with the consideration of laser focus, which was indeed different from the original two-phase flow model without laser focus, especially in the temperature field, velocity field, surface morphology and hole depth. Simulation and experiment of drilling holes with different laser repetition frequencies (100 kHz
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Investigation on edge defect characteristics and electronic transport characteristics of graphene nano cutting Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-12-07 Meiling Tang, Zewei Yuan, Jingting Sun, Xiaohan Sun, Yan He, Xinbo Zhou
The effects of cutting crystal direction and speed on edge morphology, defects and electron transport characteristics were studied by molecular dynamics from the distribution state of defect atoms, the number of defect atoms, cutting force and radial distribution function. The edge defects of zigzag graphene nanoribbons were extracted, and the difficulty of forming different kinds of defects and the
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First-principles studies of oxygen interstitial dopants in RbPbI3 halide for perovskite solar cells Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-12-07 Chongyao Yang, Wei Wu, Kwang-Leong Choy
Recently perovskite solar cells (PSCs) have caught much attention. Oxygen atom (O1) and molecule (O2) are important dopants to influence the stability of the structural, electronic and optical properties, thus the performance of PSCs. RbPbX3-type perovskites have fantastic chemical stability and good power conversion efficiency. Here we have studied the effects of interstitial O1 and O2 on the structural
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Investigating the influence of topology on elastic properties in spinodal microstructures Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-12-05 Farshid Golnary, Mohsen Asghari
Spinodal topologies formed through self-assembly processes exhibit unique mechanical properties, such as smoothness and non-periodicity, making them resistant to buckling and manufacturing defects. While extensive research has focused on their mechanical behavior, limited attention has been given to understanding the impact of their complex topology. This study aims to investigate the relationship
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3D finite element simulation of scratch testing to quantify experimental failure mechanisms of a thin film Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-11-24 José R Pérez-Higareda, Uriel Jirón-Lazos, Zeuz Montiel-González, Dalia A Mazón-Montijo, Andrés M Garay-Tapia, David Torres-Torres
In this work, an exhaustive finite element (FE) simulation was developed to closely reproduce experimental parameters such as normal force, tangential force, and penetration depth along the whole scratch test. We used an 800 nm thick Ti–Al–N thin film deposited by sputtering as the reference sample to carry out scratch tests identifying the appearance of failure mechanisms at different longitudinal
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From electron tomography of dislocations to field dislocation mechanics: application to olivine Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-11-24 Timmo Weidner, Vincent Taupin, Sylvie Demouchy, Karine Gouriet, Antoine Guitton, Patrick Cordier, Alexandre Mussi
We propose a new procedure to extract information from electron tomography and use them as an input in a field dislocation mechanics. Dislocation electron tomography is an experimental technique that provides three-dimensional (3D) information on dislocation lines and Burgers vectors within a thin foil. The characterized 3D dislocation lines are used to construct the spatial distribution of the equivalent
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Nanowire breakup via a morphological instability enhanced by surface electromigration Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-11-17 Mikhail Khenner
Using a recent continuum model of a single-crystal nanowire morphological evolution in the applied axial electric field, an axisymmetric evolution of a microscopically rough nanowire surface is computed. Morphological evolution results in a wire breakup into a cylindrical segments (particles). Breakup time and the number of particles are characterized for various levels of the radial and axial surface
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Designing architectured ceramics for transient thermal applications using finite element and deep learning Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-11-16 Elham Kiyani, Hamidreza Yazdani Sarvestani, Hossein Ravanbakhsh, Razyeh Behbahani, Behnam Ashrafi, Meysam Rahmat, Mikko Karttunen
Topologically interlocking architectures have demonstrated the potential to create durable ceramics with desirable thermo-mechanical properties. However, designing such materials poses challenges due to the intricate design space, rendering traditional modeling approaches ineffective and impractical. This paper presents a novel approach to designing high-performance architectured ceramics by integrating
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A probabilistic-phase field model for the fracture of brittle materials Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-11-16 Mohammad Alabdullah, Nasr M Ghoniem
We develop a computational method to determine the failure probability of brittle materials under general mechanical loading conditions. The method is a combination of two parts: (1) numerical simulations of materials with multiple cracks using phase field theory, where the complete fracture process is viewed as ‘damage percolation’ along critical paths or clusters of cracks, rather than the traditional
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A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-11-13 Monika Všianská, Martin Friák, Mojmír Šob
Quantum-mechanical calculations have become an indispensable tool for computational materials science due to their unprecedented versatility and reliability. Focusing specifically on the Density Functional Theory (DFT), the reliability of its numerous implementations was tested and verified mostly for pure elements. An extensive testing of binaries, ternaries and more-component phases is still rather
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Simulation of intragranular plastic deformation localization in FCC polycrystals by Discrete Dislocation Dynamics Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-11-10 Baptiste Joste, Benoit Devincre, Riccardo Gatti, Henry Proudhon
Strain localization mechanisms taking place in polycrystal grains are investigated using Discrete Dislocation Dynamics (DDDs) simulations. First, elastic Finite Element Method simulations are used to calculate the intragranular stress distribution linked to strain incompatibilities between grains. Many configurations are tested to evaluate the stress heterogeneity and constitute a database for DDD
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Molecular dynamics simulation of the heterostructure of the CoCrFeMnNi high entropy alloy under an impact load Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-11-10 Xiang Chen, Lei Liu, Rongjian Gao, Sheng Lu, Tao Fu
There have been numerous experimental studies conducted on the CoCrFeMnNi high entropy alloys (HEAs) at the macroscopic level. However, it is challenging to quantitatively analyze the shock behavior of the HEAs from a microscopic level through experiments. In this study, we construct single-crystal, twin-crystal, multilayer, hole, and two-phase structures of the CoCrFeMnNi HEAs using the molecular
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Optimizing the friction behavior of medium entropy alloy via controllable coherent nanoprecipitation Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-11-07 Jiyun Kong, Qihong Fang, Jia Li
In recent years, FeCrNi medium entropy alloy, a new material with high hardness, strength, ductility, and wear resistance, has been widely studied. In this work, the effect of precipitation volume fraction on the friction behavior of FeCrNi is studied by molecular dynamics simulation. With the increase of precipitation volume fraction, the average friction coefficient shows an upward trend. When the
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Influence of cooling rate on microstructure and defect evolution in GaAs during solidification Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-11-06 Siyuan Wang, Qian Chen, Yongkai Yuan, Tinghong Gao, Yongchao Liang, Zean Tian, Anqi Yang
The fabrication of high-quality GaAs crystals is essential to approach optimal performance in optoelectronic and microelectronic devices. In this study, a molecular dynamics simulation study was conducted for the solidification of liquid GaAs at three cooling rates (1010 K s−1, 1011 K s−1, and 1012 K s−1) at 300 K. The structural evolution in terms of crystal structure and defect formation in GaAs
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Mechanics of AlCuNiTi alloy orthogonal micro-cutting Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-11-03 Hoang-Giang Nguyen, Te-Hua Fang
The mechanical behavior of AlCuNiTi alloy during orthogonal micro-cutting consists of conventional cutting and complex-dimensional vibration cutting (CDVC) are investigated using molecular dynamics. The material removal mechanism is studied in terms of phase angle, amplitude ratio, and vibration frequency. In both techniques, the stress and strain are localized in the contiguous location between the
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Molecular dynamic simulation of the influence of vibration effects on scratching processes in Varied crystal orientations Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-11-03 Zheng Qiu-Yang, Zhou Zhen-Yu, Li Yu, Chen Jianhao, Ye Sen-Bin, Piao Zhong-Yu
The research delves into the uncharted terrain of crystal orientation’s effect on high-frequency vibration-assisted processing of single-crystal copper, employing molecular dynamics to devise non-vibration, one-dimensional (1D), and two-dimensional (2D) vibration-assisted scratching models. The innovative discovery is the ‘peak-shaving’ effect, invoked by high-frequency vibration, which significantly
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Machine learning based phase prediction and powder metallurgy assisted experimental validation of medium entropy compositionally complex alloys Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-11-01 Priyabrata Das, Pulak Mohan Pandey
Medium entropy alloys (MEAs) are a subset of compositionally complex alloys whose mixing entropy lies between R and 1.5 R where R is the universal gas constant. The properties of MEAs largely depend on the phases present in the alloy such as solid solution (SS), solid solution + intermetallic (SS + IM) and amorphous (AM). Hence, the correct prediction of phases can enable the efficient selection of
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Impact of local chemical ordering on deformation mechanisms in single-crystalline CuNiCoFe high-entropy alloys: a molecular dynamics study Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-10-31 Siyao Shuang, Yanxiang Liang, Xie Zhang, Fupin Yuan, Guozheng Kang, Xu Zhang
High-entropy alloys (HEAs), composed of multiple constituent elements with concentrations ranging from 5% to 35%, have been considered ideal solid solution of multi-principal elements. However, recent experimental and computational studies have demonstrated that complex enthalpic interactions among constituents lead to a wide variety of local chemical ordering (LCO) at lower temperatures. HEAs containing
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Numerical simulation of linear reciprocating wear mechanism of hybrid aluminum metal matrix composite using finite element method Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-10-30 Prakash Kumar, Binay Kumar
This work aims to analyze the wear properties of the hybrid aluminum metal matrix composites (HAMMCs) using finite element analysis (FEA). A dry sliding linear reciprocating wear mechanism is analyzed using ANSYS 19.1. Aluminum 7075 alloy and HAMMC reinforced with ZrB2 (1, 3, and 5 wt.%) and fly ash (2 wt.%) is taken as sample material. A steel ball (EN 52100) is utilized as a counterpart in the dry
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Study of sodium diffusion in silicate glasses. Molecular dynamics simulation Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-10-27 N T Thao, P H Kien, N V Yen, P K Hung, Fumiya Noritake
Molecular dynamics simulation is carried out to study diffusion in sodium silicate glasses (NS1, NS2, NS3, NS4) at temperatures of 973, 1173 and 1373 K. The result shows that the structure consists of network region where more than 83% of total Si and O are present, and Na-polyhedron region in which most Na-polyhedrons possess several non-bridging oxygens. The Na-polyhedron region changes slightly
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Physical model simulations of Hf oxide resistive random access memory device with a spike electrode structure Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-10-26 Fei Yang, Bingkun Liu, Zijian He, Shilong Lou, Wentao Wang, Bo Hu, Duogui Li, Shuo Jiang
Resistive memory has become an attractive new memory type due to its outstanding performance. Oxide-based resistive random access memory is one type of widely used memory whose resistance can be transformed by applying current or voltage. Memristors are widely used in various kinds of memories and neural morphological calculations. Therefore, it is of vital importance to understand the physical change
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Machining mechanism of polycrystalline nickel-based alloy under ultrasonic elliptical vibration-assisted cutting Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-10-24 Duy-Khanh Nguyen, Te-Hua Fang, Yue-Ru Cai, Ching-Chien Huang
This work investigates the machining mechanism and deformation behavior of NiFeCo under conventional nanoscale cutting and ultrasonic elliptical vibration-assisted cutting (UEVC) through molecular dynamics simulation. The material removal process is considered in various vibration frequencies, amplitude ratios, and phase angles. In both cases, the highest shear strain, local stress, and temperature
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Improved genetic algorithm for 2D resin flow model optimization in VARTM process Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-10-19 Meijun Liu, Liwei Cheng, Jiazhong Xu
In this study, a combination of block-centered grid modeling and an enhanced genetic algorithm (GA) is introduced with the aim of optimizing the random permeability field within the Vacuum Assisted Resin Transfer Molding (VARTM) infusion model to enhance the accuracy of predicted resin flow distribution. Within the established 2D-VARTM model, random permeability values in the x and y directions are
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Modeling CDRX and MDRX during hot forming of zircaloy-4 Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-10-13 Victor Grand, Baptiste Flipon, Alexis Gaillac, Marc Bernacki
A recently developed full field level-set model of continuous dynamic recrystallization is applied to simulate zircaloy-4 recrystallization during hot compression and subsequent heat treatment. The influence of strain rate, final strain and initial microstructure is investigated, by experimental and simulation tools. The recrystallization heterogeneity is quantified. This enables to confirm that quenched
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Modeling of experimentally observed topological defects inside bulk polycrystals Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-10-13 Siddharth Singh, He Liu, Rajat Arora, Robert M Suter, Amit Acharya
A rigorous methodology is developed for computing elastic fields generated by experimentally observed defect structures within grains in a polycrystal that has undergone tensile extension. An example application is made using a near-field high energy x-ray diffraction microscope measurement of a zirconium sample that underwent 13.6% tensile extension from an initially well-annealed state. (Sub)grain
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On the role of vacancy-hydrogen complexes on dislocation nucleation and propagation in metals Modelling Simul. Mater. Sci. Eng. (IF 1.8) Pub Date : 2023-10-09 Aman Arora, Harpreet Singh, Ilaksh Adlakha, Dhiraj K Mahajan
New insights are provided into the role of vacancy-hydrogen (VaH) complexes, compared to the hydrogen atoms alone, on hydrogen embrittlement of nickel. The effect of the concentration of hydrogen atoms and VaH complexes is investigated in different crystal orientations on dislocation emission and propagation in single crystal of nickel using atomistic simulations. At first, embrittlement is studied