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	66
A hybrid mesoscale-continuum approach to understand and predict melting kinetics of Al powders during laser processing	47
Evaluating the applicability of classical and neural network interatomic potentials for modeling body centered cubic polymorph of magnesium	34
Dislocation transport using a time-explicit Runge–Kutta discontinuous Galerkin finite element approach	34
Minimization of melt-pool field variables fluctuation during selective laser melting of Ti6Al4V alloy through computational investigation	31
A ReaxFF potential for Al–ZnO systems	29
A novel 3D anisotropic Voronoi microstructure generator with an advanced spatial discretization scheme	25
Anisotropic strength behavior of single-crystal TATB	23
Solute segregation in a moving grain boundary: a phase-field approach	21
Atomistic study of intermetallics of Fe–Al–Zn system and their interfacial properties	20
Role of diffusing interstitials on dislocation glide in refractory body centered cubic metals	19
Analysing the shape memory behaviour of GnP-enhanced nanocomposites: a comparative study between experimental and finite element analysis	17
Investigating the influence of topology on elastic properties in spinodal microstructures	16
Emergence of rapid solidification microstructure in additive manufacturing of a Magnesium alloy	16
Boundary plane-oriented grain boundary model generation	16
Crystal structure identification with 3D convolutional neural networks with application to high-pressure phase transitions in SiO2	15
Formation and dissociation of shear-induced high-energy dislocations: insight from molecular dynamics simulations	15
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	14
Physical model simulations of Hf oxide resistive random access memory device with a spike electrode structure	13
Pair structure, diffusion and pressure in liquid CuZr alloys from ab initio simulations: assessing the sensitivity to the energy cutoff	13
Atomistic modeling of radiation damage in crystalline materials	13
Non-self-similar grain growth by zero-temperature Potts model	13
Atomistically informed dislocation dynamics simulations: application to dislocation-loop interactions in zirconium	13
Reaction–drift–diffusion models from master equations: application to material defects	13
Polycrystalline silicon, a molecular dynamics study: II. Grains, grain boundaries and their structure	12

Shock-induced twinning/detwinning and spall failure in Cu–Ta nanolaminates at atomic scales	12
Electrostatic treatment of charged interfaces in classical atomistic simulations	12
Determination of thermal conductivity of eutectic Al–Cu compounds utilizing experiments, molecular dynamics simulations and machine learning	12
Accessing the accuracy of full-field crystal plasticity models using in situ high energy x-ray diffraction microscopy	12
Atomic simulation of the effect of supersonic fine particle bombardment process parameters on the mechanical properties of polycrystalline γ-TiAl alloy	12
In plane magnetization reversal in nanosized thin truncated conical double-disks of permalloy	12
Machine learning enhanced prediction of permittivity of spinel microwave dielectric ceramics compared to traditional C-M calculation	11
Designing hexagonal close packed high entropy alloys using machine learning	11
Molecular dynamics study of fatigue behavior of nickel single-crystal under cyclic shear deformation and hyper-gravity condition	11
Material properties and machining behavior of AlCuNiTiZr with molecular dynamic simulation	11
Atomic simulation on the effect of twin boundary angles on the mechanical properties of TiAl alloys under supersonic fine particles bombardment	10
A computational building block approach towards multiscale architected materials analysis and design with application to hierarchical metal metamaterials	10
Study on the microscopic wear mechanism of nanoparticles sliding stainless steel	10
Ab initio prediction of Ge solubility limits in Al-rich alloy	10
Prediction of various defects and material flow behavior during dissimilar FSW of DH36 shipbuilding steel and marine grade AA5083 using FE-based CEL approach	10
Parametric study on the role of energy and mobility on abnormal grain growth in systems undergoing complexion transition	10
Coarse-grained modeling of crystals by the amplitude expansion of the phase-field crystal model: an overview	10
Time-scale investigation with the modified phase field crystal method	10
Surface lattice Green’s functions for high-entropy alloys	10
A computational modelling of carbon layer formation on treeing branches	9
A coupled crystal inelasticity-phase field model for crack growth in polycrystalline nitinol microstructures	9
Gas diffusion layer descriptors identified by machine learning to predict electrical contact resistance	9
Mechanical properties of hydrogen-passivated silicon and silicon carbide nanoparticles	9
Modeling Payne effect on basis of linearization of a visco-hyperelastic model	9
A discrete dislocation dynamics framework for modelling plasticity in two-phase polycrystals	8
A computational approach to restoration phenomena during annealing of rolled Cu-2Be: recrystallization, grain growth and abnormal grain growth	8
Accurate and rapid predictions with explainable graph neural networks for small high-fidelity bandgap datasets	8
Composition-based aluminum alloy selection using an artificial neural network	8
The effects of surface kink nucleation on the dislocation mobility for bcc metals: a kinetic Monte Carlo study	8
A phase field crystal model for materials crystallization in the presence of nanoscale pores	8
Adsorption structure and properties of Ni/Fe electrodeposition interface: a DFT study	8
Discovery of magnesium-aluminum alloys by generative model and automatic differentiation approach	8
Phase field crystal simulation of gap healing at nanoscale	8
Strain-dependent transition of the relaxation dynamics in metallic glasses	8
Resolving crystallographic geometrically necessary dislocations in three dimensions in a hexagonal close packed titanium alloy	8
Mechanism for the induction and enhancement of inclusions on crack source and simulation analysis for hot tearing tendency of aluminum alloy	7
Structural, elastic, electronic and optical properties of lead-free double perovskites halides Rb2AgYX6 (X	7
Material deformation mechanism of lamellar twined high–entropy alloys during machining	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
Cross scale numerical simulation and experimental study on hydroforming of double-layer Y-shaped tube	7
Slip band formation in low and high solute aluminum: a combined experimental and modeling study	7
Implementing a non-local lattice particle method in the open-source large-scale atomic/molecular massively parallel simulator	7
A quantitative criterion for predicting solid-state disordering during biaxial, high strain rate deformation	7
Modeling of heterogeneous site energy distributions in precipitate nucleation	7
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
First principles validation of energy barriers in Ni75Al25	6
Application of rigorous interface boundary conditions in mesoscale plasticity simulations	6
Structure and thermodynamics of liquid ruthenium and ruthenium-based alloys from ab initio and classical molecular dynamics with embedded atom model potentials	6
Energy quadratization Runge–Kutta method for the modified phase field crystal equation	6
Electronic and optical properties of ternary kagome Rb2Ni3S4: a density functional study	6

Realistic grain boundaries in nanocrystalline thin films	6
Atomistic to continuum scale investigations on mechanical properties of epoxy bonded fiber reinforced polymer composite systems under hygro-thermal exposures	6
A hybrid approach for the efficient computation of polycrystalline yield loci with the accuracy of the crystal plasticity finite element method	6
Numerical explorations of solvent borne adhesives: a lattice-based approach to morphology formation	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
Coherent to semi-coherent transition of precipitates in Van der Merwe epitaxial films	6
Crystal plasticity based homogenized model for lamellar colonies of near-α and α+β titanium alloys	6
The effect of geometrical parameters on dimensional deviation in LPBF produced TPMS lattices: a numerical simulation based study	6
Physics of molecular deformation mechanism in 6H-SiC	6
Phase-field modeling of stored-energy-driven grain growth with intra-granular variation in dislocation density	6
Some notes about simulating nanoindentation with imperfect Berkovich tip	6
Deep learning the properties of inorganic perovskites	6
First-principles and machine learning modeling on adsorption of atmospheric gases on two-dimensional Ruddlesden–Popper halide perovskite surface	6
First-principles and machine learning investigation on A4BX6 halide perovskites	6
Effect of modified nano/Mg(OH)2 on the flame retardancy and mechanical properties of NBR based on molecular simulation	5
Feature-based prediction of properties of cross-linked epoxy polymers by molecular dynamics and machine learning techniques	5
Accelerated prediction of stacking fault energy in FCC medium entropy alloys using multilayer perceptron neural networks: correlation and feature analysis	5
Shear behavior of SiCf/SiC interface under the thermo-chemo-mechanical influence and machine-learning-based interfacial microstructure design	5
A probabilistic-phase field model for the fracture of brittle materials	5
Statistics of internal stress fluctuations in dislocated crystals and relevance to density-based dislocation dynamics models	5
A numerical investigation of power loss in a thickness-mode piezoelectric transducer	5
Improved genetic algorithm for 2D resin flow model optimization in VARTM process	5
Modeling and simulation of anisotropic cross-linked cellulose fiber networks with an out-of-plane topography	5
A model for Andreev reflection induced by d-wave superconductivity in graphene nanoribbons	5
Strengthening by {110} and {112} edge dislocations in BCC high entropy alloys	5
3D morphology formation in a mixture of three differently averse components	5
Data-oriented description of texture-dependent anisotropic material behavior	5
Multi-physics modeling of grain growth during solidification in electron beam additive manufacturing of Inconel 718	5
A GPU based accelerated solver for simulation of heat transfer during metal casting process	5
Exploration of Ruddlesden–Popper 2D perovskite solar cell using machine learning techniques	5
Improvement of predictive ability of self-association model to segregation of liquid Zn−Bi alloys	5
Focus issue on dislocation dynamics: a tribute to Ladislas Kubin	5
Modeling CDRX and MDRX during hot forming of zircaloy-4	5
Molecular dynamics simulation of the effect of tool parameters on nano-cutting of polycrystalline γ-TiAl alloys	5
Exploring the evolution mechanisms of indentation and scratching on diamond structural transformation based on molecular dynamics	5
An explicitly magnetic modified embedded atom method formalism for coupled spin dynamics and molecular dynamics	5
Study on interfacial leakage characteristics of rubber sealing under temperature cycle conditions in PEM fuel cell	5
Mixing effect in Zr–Cu metallic liquids	5
Mechanical response of van der Waals and charge coupled carbon nanotubes	5
An atomistic K-test framework for general grain boundaries and triclinic single crystals	5
The effect of cell-size, cross-linking ratio, and force fields on the determination of properties of epoxy crosslinked by heuristic protocol	5
Bridging length and time scales in predictive simulations of thermo-mechanical processes	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	4
Modeling and simulations of a nonlinear granular metamaterial: application to geometric phase-based mass sensing	4
Investigation of the electromagnetic shielding efficiency of FeB and Fe2B: ab-initio calculations	4
Detection of dislocation motion in atomistic simulations of nanocrystalline materials	4
Grand-potential phase field simulations of droplet growth and sedimentation in a two-phase ternary fluid	4
Properties of radiation-induced point defects in austenitic steels: a molecular dynamics study	4
Deflection and stress analysis of glass-banana hybrid composite using HSDT based FEM and experimental method	4
An integrated XFEM modeling with experimental measurements for optimizing thermal conductivity in carbon nanotube reinforced polyethylene	4
Optimal design of experiments in the context of machine-learning inter-atomic potentials: improving the efficiency and transferability of kernel based methods	4
Structural phase-field crystal model for Lennard–Jones pair interaction potential	4
Buckling instability and compressive deformation of Ni-Co-Cr medium-entropy alloy nanotubes	4
Mechanical behavior of supersonic fine particle bombardment single crystal γ-TiAl alloys based on atomistic simulation: effects of velocity and crystal plane	4
Molecular dynamics simulation of the effect of shock velocity on microstructure and mechanical properties of laser shock peening of polycrystalline γ-TiAl	4
Growth paths in polycrystalline thin films	4
Molecular dynamics simulation on PyC interfacial failure mechanism and shear strength of SiC/SiC composites	4
Molecular dynamics simulations of high-energy radiation damage in hcp-titanium considering electronic effects	4
Designing architectured ceramics for transient thermal applications using finite element and deep learning	4
An ICME framework for short fiber reinforced ceramic matrix composites via direct ink writing	4
3D finite element simulation of scratch testing to quantify experimental failure mechanisms of a thin film	4
Genetic algorithm optimization of langevin thermostat and thermal properties of graphene-aluminum nanocomposites: a molecular dynamics	4
Molecular dynamics simulations into rolling scraping of nickel-copper bilayer film	4
Unravelling the effect of fission gases on the thermal transport and high-temperature structural stability of UO2 using atomistic simulations	4
Strengthening of edge prism dislocations in Mg–Zn by cross-core diffusion	4
Elasticity versus phase field driven motion in the phase field crystal model	4
Response of Mg2X (X = Si, Ge and Sn) compounds to extreme uniaxial compression: first-principles calculations	4
Machine learning-assisted modelling of stress concentration factor of unidirectional fiber composites for predicting their tensile strength	4
Molecular dynamic simulation of the influence of vibration effects on scratching processes in Varied crystal orientations	4
A multi-component phase-field model for T1 precipitates in Al-Cu-Li alloys	4
Crystal plasticity based constitutive model for deformation in metastable β titanium alloys	4
The effect of vacancy defects on the interfacial thermal resistance at the GaN/diamond interfaces: molecular dynamics simulation	4
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	4
High entropy alloy strengthening modelling	4
A multi-scale crystal-plasticity finite-element framework coupled with efficient and minimalist continuum dislocation dynamics	4
Fatigue life prediction of the additively manufactured specimen	4
Phase stability and precipitation modeling in neutron irradiated Zr–2% Nb alloy	4
A systematic investigation on quaternary NbTiZr-based refractory high entropy alloys using empirical parameters and first principles calculations	4
Prediction of inter-granular crack initiation susceptibility in post irradiated grade 300 steels	4
An assessment of statistical models of competitive growth during transient Ostwald ripening in turbine disc nickel-based superalloys	4

Simulation of taper heating and variable pressing rate to improve extrusion performance for high-strength aluminum alloys	4
3D phase-field simulations to machine-learn 3D information from 2D micrographs	4
Revealing the influence of carbon on shear-coupled grain boundary migrationin α-iron via molecular dynamics simulations	3
Elastic anisotropy and its temperature dependence for cubic crystals revealed by molecular dynamics simulations	3
Dielectric metal/metal oxide nanocomposites: modeling response properties at multiple scales	3
Monte Carlo-Discrete Dislocation Dynamics: a technique for studying the formation and evolution of dislocation structures	3
MD assessment of irradiation resistance of FeMnNiCr under successive bombardment	3
Combining simulation and experimental data via surrogate modelling of continuum dislocation dynamics simulations	3
Modeling of microscale internal stresses in additively manufactured stainless steel	3
Supervised machine learning with finite element residual stress prediction in a laser peened (Ti-6Al-7Nb) titanium alloy for medical applications	3
A DFT study on structural, electronic, and optical properties of cubic perovskite semiconductors InXF3 (X = Be and Ca) for optoelectronic applications	3
Capturing shrinkage and neck growth with phase field simulations of the solid state sintering	3
Understanding neural network tuned Langevin thermostat effect on predicting thermal conductivity of graphene-coated copper using nonequilibrium molecular dynamics simulations	3
Machining mechanism of CoCrFeNiAlX high entropy alloys via ultrasonic elliptical vibration cutting	3
Numerical simulation of microstructure evolution of high-purity tantalum during rolling and annealing	3
Synergetic effect of Si addition on mechanical properties in face-centered-cubic high entropy alloys: a first-principles study	3
Impact of a strong temperature gradient on grain growth in films	3
Dislocation nucleation mechanisms during nanoindentation of concentrated FeNiCr alloys: unveiling the effects of Cr through molecular simulations	3
Modeling galvanic corrosion of 316L/40Cr and Ni–P coated 42CrMo alloys in downhole produced water corrosion environment	3
A phase field model to simulate crack initiation from pitting site in isotropic and anisotropic elastoplastic material	3
Dislocation bow-out pair-mediated migration of boundaries in a TiAl alloy	3
Mechanical and thermodynamic properties of γ-TiAl using first-principles calculations	3
Modeling of β-Ga2O3 based double gate drain extended junction less FET and its parameter extraction methodology	3
Crystallization kinetics, microstructure evolution, and mechanical responses of Cr-Co alloys	3
Mobility of nano-sized	3
A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case	3
Optimization of femtosecond laser processing parameters of SiC using ANN-NSGA-II	3
Long-term sealing performance evaluation and service life prediction of O-rings under thermal–mechanical coupling conditions	3
Microstructure property classification of nickel-based superalloys using deep learning	3
Multi-physics simulation of mechano-electrochemical bidirectional coupling interaction of galvanic corrosion between Al alloy and 316L SS	3
Molecular dynamics analysis of the low-temperature shock behavior of the CoCrFeMnNi high-entropy alloy	3
Exploring the electronic, magnetic and thermoelectric properties of TbPtBi half-Heusler: DFT study	3
Triple junction benchmark for multiphase-field models combining capillary and bulk driving forces	3
Simulating the replication and entanglement of semi-rigid polymers in nano-injection moulding	3
Creep damage analysis of a thick-walled spherical vessel under unexpected severe thermal conditions	3
Bayesian optimization of 7-component (AlVCrFeCoNiMo) single crystal alloy’s compositional space to optimize elasto-plastic properties from molecular dynamics simulations	3
First-principles study of work functions and micro-galvanic corrosion between Mg and Mg–Dy intermetallics	3
A multiscale constitutive model for metal forming of dual phase titanium alloys by incorporating inherent deformation and failure mechanisms	3
From electron tomography of dislocations to field dislocation mechanics: application to olivine	3
Dislocation evolution during additive manufacturing of tungsten	3
Multiscale modeling of extrinsic self healing GFRP materials	3
Synchronized molecular dynamics simulation using LAMMPS: application to pressure-driven flows of polymer melts	3
Accurate distances measures and machine learning of the texture-property relation for crystallographic textures represented by one-point statistics	3
Efficient determination and evaluation of steady-state thermal–mechanical variables generated by wire arc additive manufacturing and high pressure rolling	3
Mechanics of AlCuNiTi alloy orthogonal micro-cutting	3
Chemo-mechanical benchmark for phase-field approaches	3
Phase field crystal simulation of crack propagation based on a symmetry mode	3
Effect of Ni content and crystallographic orientation on mechanical properties of single-crystal (CoCr)100-x Ni x medium-entropy	3
Object kinetic Monte Carlo modelling of irradiation microstructures with elastic interactions	3
Numerical analysis of plastic behaviour anisotropy of additively manufactured IN939 superalloy subjected to cyclic loading at high temperatures	3
Benchmarking machine learning strategies for phase-field problems	2
Atomistic simulation and interatomic potential comparison in α-Al2O3: lattice, surface and extended-defects properties	2
A machine learning framework for the prediction of grain boundary segregation in chemically complex environments	2
Roadmap on electronic structure codes in the exascale era	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
Atomic simulation for the effect of nano-cutting parameters on the 3D surface morphology of polycrystalline γ-TiAl alloy	2
Dynamic damage characteristic of CFRP target by Ti-6Al-4V alloy flake impact at high speed	2
Atomistic simulation of HF diffusion on ammonium fluorosilicate surface using neural network potential	2
Effect of repetitive nano-cutting tool parameters on surface quality and subsurface damage of γ-TiAl alloy	2
Single-wall carbon nanotube mechanical behavior using the modified embedded atom method with bond order (MEAM-BO)	2
Characterizing tensile strength of fiber metal laminates	2
On the primary silicon precipitation during the eutectic solidification of Al–Si alloys	2
First-principle study of the effect of point defects on the activity, carrier lifetime, and photocatalytic performance of ZnO:(S/Se/Te) system	2
Prediction of damage mechanisms of cross-ply composite materials using novel non-linear multiscale methodologies	2
Characterizing structural features of two-dimensional particle systems through Voronoi topology	2
A dislocation density-based crystal plasticity constitutive model: comparison of VPSC effective medium predictions with ρ-CP finite element predictions	2
An efficient algorithm of dislocation-precipitate interactions for single crystal nickel-based superalloys within discrete dislocation dynamics and its application	2
A shear modified GTN model based on stress degradation method for predicting ductile fracture	2
Analyzing the effect of chirality and defects on mechanical properties of carbon nanotube reinforced polycarbonate composites using molecular dynamics	2
Energetic contributions to deformation twinning in magnesium	2
Solid–liquid interfacial properties of refractory metals from atomistic simulations	2
Kolmogorov–Arnold neural networks for high-entropy alloys design	2
Study of sodium diffusion in silicate glasses. Molecular dynamics simulation	2
Molecular dynamics study of phonon thermal transport in borophene with random vacancy defects	2
TCAD simulation of germanium-based heterostructure solar cell employing molybdenum oxide as a hole-selective layer	2
Surface-directed and bulk spinodal decomposition compete to decide the morphology of bimetallic nanoparticles	2
Effects of surface elasticity and surface viscoelasticity on liquid inclusions in solid materials	2
Molecular dynamics simulations of screw dislocation mobility in bcc Nb	2
Polycrystal plasticity with grain boundary evolution: a numerically efficient dislocation-based diffuse-interface model	2
Numerical analysis of damage mechanisms for 3D-printed sandwich structures using a meshless method	2
A model for the precipitate transformation of Mg–Si-rich clusters into Mg5Si6 β″ in Al–Mg–Si aluminum alloys	2
Numerical simulation of solar cell performance with copper-based layered perovskite using SCAPS-1D software	2
Severe deformation-induced microstructural heterogeneities in Cu64Zr36 metallic glass	2
The force-field parameter fitting and application for (RDX, TATB)/Estane interfaces	2
Phase-field simulation of Cu enriched nanoparticles with variation of defects migration energy under neutron irradiation	2
Comment on ‘Composition-based aluminum alloy selection using an artificial neural network’	2
Size effects in stress propagation and dynamics of dislocations: Fe–Ni–Cr steel	2
Cross slip of extended dislocations in face-centered cubic metals through phase-field modeling	2
On the effects of strain gradients on spinodal decomposition	2
Atomic thermal fluctuation reduction method for robust local lattice structure identification in finite-temperature molecular dynamics	2
Temperature-dependent enthalpy and entropy stabilization of solid solution phases in non-equiatomic CoCrFeNiTi high entropy alloys: computational phase diagrams and thermodynamics	2
Influence of cooling rate on microstructure and defect evolution in GaAs during solidification	2
Atomic configurations and energies of Mg symmetric tilt grain boundaries: ab initio local analysis	2
On-lattice kinetic Monte Carlo approaches for modeling molecular anisotropy in resveratrol crystallization	2