Modelling and Simulation in Materials Science and Engineering

Article	Citations
The effects of solute and deformation on the mobility of screw dislocation cores in bcc molybdenum	60
A hybrid mesoscale-continuum approach to understand and predict melting kinetics of Al powders during laser processing	50
Dislocation transport using a time-explicit Runge–Kutta discontinuous Galerkin finite element approach	39
Evaluating the applicability of classical and neural network interatomic potentials for modeling body centered cubic polymorph of magnesium	32
Investigating the influence of topology on elastic properties in spinodal microstructures	30
Atomistic study of intermetallics of Fe–Al–Zn system and their interfacial properties	29
Emergence of rapid solidification microstructure in additive manufacturing of a Magnesium alloy	27
Minimization of melt-pool field variables fluctuation during selective laser melting of Ti6Al4V alloy through computational investigation	22
Solute segregation in a moving grain boundary: a phase-field approach	22
Boundary plane-oriented grain boundary model generation	21
A ReaxFF potential for Al–ZnO systems	20
Anisotropic strength behavior of single-crystal TATB	20
Role of diffusing interstitials on dislocation glide in refractory body centered cubic metals	19
A novel 3D anisotropic Voronoi microstructure generator with an advanced spatial discretization scheme	19
Analysing the shape memory behaviour of GnP-enhanced nanocomposites: a comparative study between experimental and finite element analysis	18
Molecular dynamics simulations of phospholipid bilayer mechanoporation under different strain states—a comparison between GROMACS and LAMMPS	16
Formation and dissociation of shear-induced high-energy dislocations: insight from molecular dynamics simulations	16
Investigation on the influence of crystal orientation on the fatigue characteristics of thin-walled specimens with varying bending angles of nickel-based single-crystal alloys with film cooling hole	16
Pair structure, diffusion and pressure in liquid CuZr alloys from ab initio simulations: assessing the sensitivity to the energy cutoff	15
Reaction–drift–diffusion models from master equations: application to material defects	15
Non-self-similar grain growth by zero-temperature Potts model	14
Crystal structure identification with 3D convolutional neural networks with application to high-pressure phase transitions in SiO2	14
Tuning critical resolved shear stress ratios for bcc-titanium Ti21S via an automated data analysis approach	14
Atomistically informed dislocation dynamics simulations: application to dislocation-loop interactions in zirconium	13
Machine learning enhanced prediction of permittivity of spinel microwave dielectric ceramics compared to traditional C-M calculation	13

Designing hexagonal close packed high entropy alloys using machine learning	13
Physical model simulations of Hf oxide resistive random access memory device with a spike electrode structure	13
Atomistic modeling of radiation damage in crystalline materials	13
Polycrystalline silicon, a molecular dynamics study: II. Grains, grain boundaries and their structure	13
Accessing the accuracy of full-field crystal plasticity models using in situ high energy x-ray diffraction microscopy	13
Focusing the latent heat release in 3D phase field simulations of dendritic crystal growth	12
Atomic simulation of the effect of supersonic fine particle bombardment process parameters on the mechanical properties of polycrystalline γ-TiAl alloy	12
Electrostatic treatment of charged interfaces in classical atomistic simulations	12
In plane magnetization reversal in nanosized thin truncated conical double-disks of permalloy	11
Molecular dynamics study of fatigue behavior of nickel single-crystal under cyclic shear deformation and hyper-gravity condition	11
Shock-induced twinning/detwinning and spall failure in Cu–Ta nanolaminates at atomic scales	11
A coupled crystal inelasticity-phase field model for crack growth in polycrystalline nitinol microstructures	11
Influence of anisotropic strain and temperature on hydrogen dissolution in tungsten	11
Determination of thermal conductivity of eutectic Al–Cu compounds utilizing experiments, molecular dynamics simulations and machine learning	11
Discovery of magnesium-aluminum alloys by generative model and automatic differentiation approach	10
Estimation of solid-state sintering and material parameters using phase-field modeling and ensemble four-dimensional variational method	10
Resolving crystallographic geometrically necessary dislocations in three dimensions in a hexagonal close packed titanium alloy	10
Composition-based aluminum alloy selection using an artificial neural network	10
Parametric study on the role of energy and mobility on abnormal grain growth in systems undergoing complexion transition	10
Study on the microscopic wear mechanism of nanoparticles sliding stainless steel	10
A discrete dislocation dynamics framework for modelling plasticity in two-phase polycrystals	10
Time-scale investigation with the modified phase field crystal method	10
Surface lattice Green’s functions for high-entropy alloys	10
Modeling Payne effect on basis of linearization of a visco-hyperelastic model	10
Coarse-grained modeling of crystals by the amplitude expansion of the phase-field crystal model: an overview	9
A computational building block approach towards multiscale architected materials analysis and design with application to hierarchical metal metamaterials	9
Prediction of various defects and material flow behavior during dissimilar FSW of DH36 shipbuilding steel and marine grade AA5083 using FE-based CEL approach	9
A computational modelling of carbon layer formation on treeing branches	9
Modeling of heterogeneous site energy distributions in precipitate nucleation	8
A computational approach to restoration phenomena during annealing of rolled Cu-2Be: recrystallization, grain growth and abnormal grain growth	8
Large out-of-plane piezoelectric response of wurtzite InN under biaxial strain	8
A phase field crystal model for materials crystallization in the presence of nanoscale pores	8
Phase field crystal simulation of gap healing at nanoscale	8
Strain-dependent transition of the relaxation dynamics in metallic glasses	8
Slip band formation in low and high solute aluminum: a combined experimental and modeling study	8
The effects of surface kink nucleation on the dislocation mobility for bcc metals: a kinetic Monte Carlo study	8
Mechanism for the induction and enhancement of inclusions on crack source and simulation analysis for hot tearing tendency of aluminum alloy	7
Crystal orbital overlap population based on all-electron ab initio simulation with numeric atom-centered orbitals and its application to chemical-bonding analysis in Li-intercalated layered materials	7
Adsorption structure and properties of Ni/Fe electrodeposition interface: a DFT study	7
A quantitative criterion for predicting solid-state disordering during biaxial, high strain rate deformation	7
Accurate and rapid predictions with explainable graph neural networks for small high-fidelity bandgap datasets	7
Material deformation mechanism of lamellar twined high–entropy alloys during machining	7
Cross scale numerical simulation and experimental study on hydroforming of double-layer Y-shaped tube	7
Implementing a non-local lattice particle method in the open-source large-scale atomic/molecular massively parallel simulator	7
Automated image analysis for quantification of materials microstructure evolution	7
Numerical explorations of solvent borne adhesives: a lattice-based approach to morphology formation	7
Structure and thermodynamics of liquid ruthenium and ruthenium-based alloys from ab initio and classical molecular dynamics with embedded atom model potentials	6
Strengthening by {110} and {112} edge dislocations in BCC high entropy alloys	6
Development of data-driven spd tight-binding models of Fe—parameterisation based on QSGW and DFT calculations including information about higher-order elastic constants	6
Electronic and optical properties of ternary kagome Rb2Ni3S4: a density functional study	6

A hybrid approach for the efficient computation of polycrystalline yield loci with the accuracy of the crystal plasticity finite element method	6
Atomistic to continuum scale investigations on mechanical properties of epoxy bonded fiber reinforced polymer composite systems under hygro-thermal exposures	6
Phase-field modeling of stored-energy-driven grain growth with intra-granular variation in dislocation density	6
Physics of molecular deformation mechanism in 6H-SiC	6
Micromechanical finite element analysis of effect of multilayer interphase on crack propagation in SiC/SiC composites	6
Crystal plasticity based homogenized model for lamellar colonies of near-α and α+β titanium alloys	6
Accelerated prediction of stacking fault energy in FCC medium entropy alloys using multilayer perceptron neural networks: correlation and feature analysis	6
Energy quadratization Runge–Kutta method for the modified phase field crystal equation	6
First principles validation of energy barriers in Ni75Al25	6
The effect of geometrical parameters on dimensional deviation in LPBF produced TPMS lattices: a numerical simulation based study	6
Implementation of the Marangoni effect in an open-source software environment and the influence of surface tension modeling in the mushy region in laser powder bed fusion (LPBF)	6
Exploring the evolution mechanisms of indentation and scratching on diamond structural transformation based on molecular dynamics	6
First-principles and machine learning investigation on A4BX6 halide perovskites	6
Comparison of SIA defect morphologies from different interatomic potentials for collision cascades in W	6
Coherent to semi-coherent transition of precipitates in Van der Merwe epitaxial films	6
Deep learning the properties of inorganic perovskites	6
Application of rigorous interface boundary conditions in mesoscale plasticity simulations	6
Mixing effect in Zr–Cu metallic liquids	5
First-principles study on the effect of point defects on the magnetic new mechanism and optical properties of the GaN:Be/Mg/Ca system	5
Mechanical response of van der Waals and charge coupled carbon nanotubes	5
Modeling CDRX and MDRX during hot forming of zircaloy-4	5
Key role of interaction between dislocations and hydrogen-vacancy complexes in hydrogen embrittlement of aluminum: discrete dislocation plasticity analysis	5
An explicitly magnetic modified embedded atom method formalism for coupled spin dynamics and molecular dynamics	5
Shear behavior of SiCf/SiC interface under the thermo-chemo-mechanical influence and machine-learning-based interfacial microstructure design	5
Parallelization of an efficient 2D-Lagrangian model for massive multi-domain simulations	5
Multi-physics modeling of grain growth during solidification in electron beam additive manufacturing of Inconel 718	5
Investigation of the electromagnetic shielding efficiency of FeB and Fe2B: ab-initio calculations	5
An atomistic K-test framework for general grain boundaries and triclinic single crystals	5
A GPU based accelerated solver for simulation of heat transfer during metal casting process	5
Bridging length and time scales in predictive simulations of thermo-mechanical processes	5
Effect of modified nano/Mg(OH)2 on the flame retardancy and mechanical properties of NBR based on molecular simulation	5
First-principles and machine learning modeling on adsorption of atmospheric gases on two-dimensional Ruddlesden–Popper halide perovskite surface	5
Crystal plasticity modeling of non-Schmid yield behavior: from Ni3Al single crystals to Ni-based superalloys	5
Modeling and simulation of anisotropic cross-linked cellulose fiber networks with an out-of-plane topography	5
Effect of tortuosity, porosity, and particle size on phase-separation dynamics of ellipsoid-like particles of porous electrodes: Cahn–Hilliard-type phase-field simulations	5
A numerical investigation of power loss in a thickness-mode piezoelectric transducer	5
Statistics of internal stress fluctuations in dislocated crystals and relevance to density-based dislocation dynamics models	5
Improved genetic algorithm for 2D resin flow model optimization in VARTM process	5
The effect of cell-size, cross-linking ratio, and force fields on the determination of properties of epoxy crosslinked by heuristic protocol	5
Study on interfacial leakage characteristics of rubber sealing under temperature cycle conditions in PEM fuel cell	5
A model for Andreev reflection induced by d-wave superconductivity in graphene nanoribbons	5
A probabilistic-phase field model for the fracture of brittle materials	5
Molecular dynamics simulation of the effect of tool parameters on nano-cutting of polycrystalline γ-TiAl alloys	5
Data-oriented description of texture-dependent anisotropic material behavior	5
Improvement of predictive ability of self-association model to segregation of liquid Zn−Bi alloys	5
Properties of radiation-induced point defects in austenitic steels: a molecular dynamics study	4
A rate-dependent constitutive model incorporated in two-dimensional PolyFEM for Galfenol sensors	4
Prediction of inter-granular crack initiation susceptibility in post irradiated grade 300 steels	4
Fatigue life prediction of the additively manufactured specimen	4
Crystal plasticity based constitutive model for deformation in metastable β titanium alloys	4
High entropy alloy strengthening modelling	4
An integrated XFEM modeling with experimental measurements for optimizing thermal conductivity in carbon nanotube reinforced polyethylene	4
Molecular dynamic simulation of the influence of vibration effects on scratching processes in Varied crystal orientations	4
Modeling and simulations of a nonlinear granular metamaterial: application to geometric phase-based mass sensing	4
Mechanical behavior of supersonic fine particle bombardment single crystal γ-TiAl alloys based on atomistic simulation: effects of velocity and crystal plane	4
An assessment of statistical models of competitive growth during transient Ostwald ripening in turbine disc nickel-based superalloys	4
Designing architectured ceramics for transient thermal applications using finite element and deep learning	4
Molecular dynamics simulations into rolling scraping of nickel-copper bilayer film	4
Strengthening of edge prism dislocations in Mg–Zn by cross-core diffusion	4
Genetic algorithm optimization of langevin thermostat and thermal properties of graphene-aluminum nanocomposites: a molecular dynamics	4
Wrinkles-assisted nanocrystalline formation and mechanical properties of wrinkled graphene/aluminum matrix composites	4
Unravelling the effect of fission gases on the thermal transport and high-temperature structural stability of UO2 using atomistic simulations	4
Theoretical study of the critical dynamic behaviors for pore collapse in explosive	4
Response of Mg2X (X = Si, Ge and Sn) compounds to extreme uniaxial compression: first-principles calculations	4
Molecular dynamics simulation on PyC interfacial failure mechanism and shear strength of SiC/SiC composites	4
3D phase-field simulations to machine-learn 3D information from 2D micrographs	4
Molecular dynamics simulations of high-energy radiation damage in hcp-titanium considering electronic effects	4
A systematic investigation on quaternary NbTiZr-based refractory high entropy alloys using empirical parameters and first principles calculations	4
Grand-potential phase field simulations of droplet growth and sedimentation in a two-phase ternary fluid	4
Multiferroic ground states in free standing perovskite-based nanodots: a density functional theory study	4
Optimal design of experiments in the context of machine-learning inter-atomic potentials: improving the efficiency and transferability of kernel based methods	4
Buckling instability and compressive deformation of Ni-Co-Cr medium-entropy alloy nanotubes	4
An ICME framework for short fiber reinforced ceramic matrix composites via direct ink writing	4
Structural phase-field crystal model for Lennard–Jones pair interaction potential	4
Simulation of taper heating and variable pressing rate to improve extrusion performance for high-strength aluminum alloys	4
Detection of dislocation motion in atomistic simulations of nanocrystalline materials	4
Growth paths in polycrystalline thin films	4
The Effect of Vacancy Defects on the Interfacial Thermal Resistance at the GaN/Diamond Interfaces: Molecular Dynamics Simulation	4
Machine learning-assisted modelling of stress concentration factor of unidirectional fiber composites for predicting their tensile strength	4
Elasticity versus phase field driven motion in the phase field crystal model	4

A DFT study on structural, electronic, and optical properties of cubic perovskite semiconductors InXF3 (X = Be and Ca) for optoelectronic applications	3
Multiscale modeling of extrinsic self healing GFRP materials	3
Modeling of β-Ga2O3 based double gate drain extended junction less FET and its parameter extraction methodology	3
A phase field model to simulate crack initiation from pitting site in isotropic and anisotropic elastoplastic material	3
Chemo-mechanical benchmark for phase-field approaches	3
Mechanical and thermodynamic properties of γ-TiAl using first-principles calculations	3
Capturing shrinkage and neck growth with phase field simulations of the solid state sintering	3
Segregation of hydrogen and vacancies at the Σ5(210)[001] symmetric tilt grain boundary in Ni and influence on cohesion	3
Microstructure property classification of nickel-based superalloys using deep learning	3
From electron tomography of dislocations to field dislocation mechanics: application to olivine	3
Revealing the influence of carbon on shear-coupled grain boundary migrationin α-iron via molecular dynamics simulations	3
Accurate distances measures and machine learning of the texture-property relation for crystallographic textures represented by one-point statistics	3
Phase field crystal simulation of crack propagation based on a symmetry mode	3
Temperature-dependent enthalpy and entropy stabilization of solid solution phases in non-equiatomic CoCrFeNiTi high entropy alloys: computational phase diagrams and thermodynamics	3
Effect of Ni content and crystallographic orientation on mechanical properties of single-crystal (CoCr)100-x Ni x medium-entropy	3
3D finite element simulation of scratch testing to quantify experimental failure mechanisms of a thin film	3
Object kinetic Monte Carlo modelling of irradiation microstructures with elastic interactions	3
Highly efficient parallel grand canonical simulations of interstitial-driven diffusion-deformation processes	3
Dislocation nucleation mechanisms during nanoindentation of concentrated FeNiCr alloys: unveiling the effects of Cr through molecular simulations	3
Long-term sealing performance evaluation and service life prediction of O-rings under thermal–mechanical coupling conditions	3
Dislocation evolution during additive manufacturing of tungsten	3
Impact of a strong temperature gradient on grain growth in films	3
MD assessment of irradiation resistance of FeMnNiCr under successive bombardment	3
Molecular dynamics analysis of the low-temperature shock behavior of the CoCrFeMnNi high-entropy alloy	3
Do we really need machine learning interatomic potentials for modeling amorphous metal oxides? Case study on amorphous alumina by recycling an existing ab initio database	3
Monte Carlo-Discrete Dislocation Dynamics: a technique for studying the formation and evolution of dislocation structures	3
Optimization of femtosecond laser processing parameters of SiC using ANN-NSGA-II	3
TCAD simulation of germanium-based heterostructure solar cell employing molybdenum oxide as a hole-selective layer	3
Numerical simulation of microstructure evolution of high-purity tantalum during rolling and annealing	3
Efficient determination and evaluation of steady-state thermal–mechanical variables generated by wire arc additive manufacturing and high pressure rolling	3
A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case	3
Phase stability and precipitation modeling in neutron irradiated Zr–2% Nb alloy	3
Phase-field simulation of crack propagation in quasi-brittle materials: COMSOL implementation and parameter sensitivity analysis	3
Mechanics of AlCuNiTi alloy orthogonal micro-cutting	3
Synergetic effect of Si addition on mechanical properties in face-centered-cubic high entropy alloys: a first-principles study	3
Dielectric metal/metal oxide nanocomposites: modeling response properties at multiple scales	3
Combining simulation and experimental data via surrogate modelling of continuum dislocation dynamics simulations	3
Automated assessment of a kinetic database for fcc Co–Cr–Fe–Mn–Ni high entropy alloys	3
Simulating the replication and entanglement of semi-rigid polymers in nano-injection moulding	3
Understanding neural network tuned Langevin thermostat effect on predicting thermal conductivity of graphene-coated copper using nonequilibrium molecular dynamics simulations	3
Crystallization kinetics, microstructure evolution, and mechanical responses of Cr-Co alloys	3
Triple junction benchmark for multiphase-field models combining capillary and bulk driving forces	3
Effects of surface elasticity and surface viscoelasticity on liquid inclusions in solid materials	3
Exploring the electronic, magnetic and thermoelectric properties of TbPtBi half-Heusler: DFT study	3
Multi-physics simulation of mechano-electrochemical bidirectional coupling interaction of galvanic corrosion between Al alloy and 316L SS	3
Machining mechanism of CoCrFeNiAlX high entropy alloys via ultrasonic elliptical vibration cutting	3
First-principle study of the effect of point defects on the activity, carrier lifetime, and photocatalytic performance of ZnO:(S/Se/Te) system	2
Atomic configurations and energies of Mg symmetric tilt grain boundaries: ab initio local analysis	2
Modeling of microscale internal stresses in additively manufactured stainless steel	2
Molecular dynamics study of phonon thermal transport in borophene with random vacancy defects	2
Dislocation bow-out pair-mediated migration of boundaries in a TiAl alloy	2
Computational study of crystal defect formation in Mo by a machine learning molecular dynamics potential	2
Full spectrum of grain boundary energy landscape in phase-field simulation of polygrain structures	2
Numerical analysis of damage mechanisms for 3D-printed sandwich structures using a meshless method	2
A machine learning framework for the prediction of grain boundary segregation in chemically complex environments	2
Phase-field simulation of Cu enriched nanoparticles with variation of defects migration energy under neutron irradiation	2
Stepwise modelling method for post necking characterisation of anisotropic sheet metal	2
Crack configuration influence on fracture behavior and stress shielding: insights from molecular dynamics simulations	2
Effects of grain boundary and gradient structure on machining property of CoCrFeMnNi alloys	2
Atomic simulation for the effect of nano-cutting parameters on the 3D surface morphology of polycrystalline γ-TiAl alloy	2
Modeling galvanic corrosion of 316L/40Cr and Ni–P coated 42CrMo alloys in downhole produced water corrosion environment	2
Influence of cooling rate on microstructure and defect evolution in GaAs during solidification	2
Modeling and numerical investigation of mechanical twinning in β-HMX crystals subjected to shock loading	2
Effect of repetitive nano-cutting tool parameters on surface quality and subsurface damage of γ-TiAl alloy	2
Nanoindentation in cyclotetramethylene tetranitramine (β-HMX) single crystals: the effect of pressure-sensitivity	2
Elastic anisotropy and its temperature dependence for cubic crystals revealed by molecular dynamics simulations	2
Surface-directed and bulk spinodal decomposition compete to decide the morphology of bimetallic nanoparticles	2
A multiscale constitutive model for metal forming of dual phase titanium alloys by incorporating inherent deformation and failure mechanisms	2
Characterizing structural features of two-dimensional particle systems through Voronoi topology	2
Study of sodium diffusion in silicate glasses. Molecular dynamics simulation	2
The force-field parameter fitting and application for (RDX, TATB)/Estane interfaces	2
Single-wall carbon nanotube mechanical behavior using the modified embedded atom method with bond order (MEAM-BO)	2
An efficient algorithm of dislocation-precipitate interactions for single crystal nickel-based superalloys within discrete dislocation dynamics and its application	2
A dislocation density-based crystal plasticity constitutive model: comparison of VPSC effective medium predictions with ρ-CP finite element predictions	2
Energetic contributions to deformation twinning in magnesium	2
Numerical simulation of solar cell performance with copper-based layered perovskite using SCAPS-1D software	2
Molecular dynamics simulations of screw dislocation mobility in bcc Nb	2
Screw dislocation dipoles in niobium: combination of STM observations and atomistic simulations	2
Simulation of solidified β grain for Ti–6Al–4V during wire laser additive manufacturing by three-dimensional cellular automaton method	2
Exploring the relation between transonic dislocation glide and stacking fault width in FCC metals	2
Creep damage analysis of a thick-walled spherical vessel under unexpected severe thermal conditions	2
Atomic thermal fluctuation reduction method for robust local lattice structure identification in finite-temperature molecular dynamics	2
Bayesian optimization of 7-component (AlVCrFeCoNiMo) single crystal alloy’s compositional space to optimize elasto-plastic properties from molecular dynamics simulations	2
Polycrystal plasticity with grain boundary evolution: a numerically efficient dislocation-based diffuse-interface model	2
Computational study of first-row transition metals in monodoped 4H-SiC	2
Prediction of damage mechanisms of cross-ply composite materials using novel non-linear multiscale methodologies	2
A modified embedded-atom method interatomic potential for bismuth	2
On the primary silicon precipitation during the eutectic solidification of Al–Si alloys	2
Analyzing the effect of chirality and defects on mechanical properties of carbon nanotube reinforced polycarbonate composites using molecular dynamics	2
Benchmarking machine learning strategies for phase-field problems	2
A shear modified GTN model based on stress degradation method for predicting ductile fracture	2
Severe deformation-induced microstructural heterogeneities in Cu64Zr36 metallic glass	2
Kolmogorov–Arnold neural networks for high-entropy alloys design	2
Comment on ‘Composition-based aluminum alloy selection using an artificial neural network’	2
On the effects of strain gradients on spinodal decomposition	2