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	70
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	35
Evaluating the applicability of classical and neural network interatomic potentials for modeling body centered cubic polymorph of magnesium	34
Minimization of melt-pool field variables fluctuation during selective laser melting of Ti6Al4V alloy through computational investigation	33
A ReaxFF potential for Al–ZnO systems	30
A novel 3D anisotropic Voronoi microstructure generator with an advanced spatial discretization scheme	26
Atomistic study of intermetallics of Fe–Al–Zn system and their interfacial properties	25
Analysing the shape memory behaviour of GnP-enhanced nanocomposites: a comparative study between experimental and finite element analysis	22
Role of diffusing interstitials on dislocation glide in refractory body centered cubic metals	21
Solute segregation in a moving grain boundary: a phase-field approach	20
Investigating the influence of topology on elastic properties in spinodal microstructures	19
Boundary plane-oriented grain boundary model generation	16
Research on anisotropy of elliptical vibration-assisted nano-cutting of single crystal silicon	16
Emergence of rapid solidification microstructure in additive manufacturing of a Magnesium alloy	16
Crystal structure identification with 3D convolutional neural networks with application to high-pressure phase transitions in SiO2	15
Anisotropic strength behavior of single-crystal TATB	15
Atomistically informed dislocation dynamics simulations: application to dislocation-loop interactions in zirconium	15
Pair structure, diffusion and pressure in liquid CuZr alloys from ab initio simulations: assessing the sensitivity to the energy cutoff	14
Non-self-similar grain growth by zero-temperature Potts model	14
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
Reaction–drift–diffusion models from master equations: application to material defects	14
Polycrystalline silicon, a molecular dynamics study: II. Grains, grain boundaries and their structure	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

Electrostatic treatment of charged interfaces in classical atomistic simulations	13
Formation and dissociation of shear-induced high-energy dislocations: insight from molecular dynamics simulations	13
Designing hexagonal close packed high entropy alloys using 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
Shock-induced twinning/detwinning and spall failure in Cu–Ta nanolaminates at atomic scales	12
Machine learning enhanced prediction of permittivity of spinel microwave dielectric ceramics compared to traditional C-M calculation	12
Study on the microscopic wear mechanism of nanoparticles sliding stainless steel	11
Material properties and machining behavior of AlCuNiTiZr with molecular dynamic simulation	11
Parametric study on the role of energy and mobility on abnormal grain growth in systems undergoing complexion transition	11
Molecular dynamics study of fatigue behavior of nickel single-crystal under cyclic shear deformation and hyper-gravity condition	11
Surface lattice Green’s functions for high-entropy alloys	11
Determination of thermal conductivity of eutectic Al–Cu compounds utilizing experiments, molecular dynamics simulations and machine learning	11
A discrete dislocation dynamics framework for modelling plasticity in two-phase polycrystals	10
Time-scale investigation with the modified phase field crystal method	10
Mechanical properties of hydrogen-passivated silicon and silicon carbide nanoparticles	10
Gas diffusion layer descriptors identified by machine learning to predict electrical contact resistance	10
Discovery of magnesium-aluminum alloys by generative model and automatic differentiation approach	10
A computational building block approach towards multiscale architected materials analysis and design with application to hierarchical metal metamaterials	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
Resolving crystallographic geometrically necessary dislocations in three dimensions in a hexagonal close packed titanium alloy	10
A computational modelling of carbon layer formation on treeing branches	10
Ab initio prediction of Ge solubility limits in Al-rich alloy	9
A coupled crystal inelasticity-phase field model for crack growth in polycrystalline nitinol microstructures	9
Modeling Payne effect on basis of linearization of a visco-hyperelastic model	9
Coarse-grained modeling of crystals by the amplitude expansion of the phase-field crystal model: an overview	8
A computational approach to restoration phenomena during annealing of rolled Cu-2Be: recrystallization, grain growth and abnormal grain growth	8
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	8
A phase field crystal model for materials crystallization in the presence of nanoscale pores	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
Evolution of molecular structure within radial partitions of polyacrylonitrile fibres in irradiation-heat pre-oxidation: a molecular dynamics study	8
A quantitative criterion for predicting solid-state disordering during biaxial, high strain rate deformation	8
Atomic simulation on the effect of twin boundary angles on the mechanical properties of TiAl alloys under supersonic fine particles bombardment	8
Phase field crystal simulation of gap healing at nanoscale	8
Mechanism for the induction and enhancement of inclusions on crack source and simulation analysis for hot tearing tendency of aluminum alloy	8
Implementing a non-local lattice particle method in the open-source large-scale atomic/molecular massively parallel simulator	8
Slip band formation in low and high solute aluminum: a combined experimental and modeling study	7
Material deformation mechanism of lamellar twined high–entropy alloys during machining	7
Structural, elastic, electronic and optical properties of lead-free double perovskites halides Rb2AgYX6 (X	7
Modeling of heterogeneous site energy distributions in precipitate nucleation	7
Adsorption structure and properties of Ni/Fe electrodeposition interface: a DFT study	7
Cross scale numerical simulation and experimental study on hydroforming of double-layer Y-shaped tube	7
Strain-dependent transition of the relaxation dynamics in metallic glasses	7
Accurate and rapid predictions with explainable graph neural networks for small high-fidelity bandgap datasets	7
First principles validation of energy barriers in Ni75Al25	7
Some notes about simulating nanoindentation with imperfect Berkovich tip	6
A hybrid approach for the efficient computation of polycrystalline yield loci with the accuracy of the crystal plasticity finite element method	6
The effect of geometrical parameters on dimensional deviation in LPBF produced TPMS lattices: a numerical simulation based study	6

Coherent to semi-coherent transition of precipitates in Van der Merwe epitaxial films	6
Exploring the evolution mechanisms of indentation and scratching on diamond structural transformation based on molecular dynamics	6
Realistic grain boundaries in nanocrystalline thin films	6
Phase-field modeling of stored-energy-driven grain growth with intra-granular variation in dislocation density	6
Numerical explorations of solvent borne adhesives: a lattice-based approach to morphology formation	6
Deep learning the properties of inorganic perovskites	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
First-principles and machine learning investigation on A4BX6 halide perovskites	6
Physics of molecular deformation mechanism in 6H-SiC	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
Application of rigorous interface boundary conditions in mesoscale plasticity simulations	6
Atomistic to continuum scale investigations on mechanical properties of epoxy bonded fiber reinforced polymer composite systems under hygro-thermal exposures	6
Structure and thermodynamics of liquid ruthenium and ruthenium-based alloys from ab initio and classical molecular dynamics with embedded atom model potentials	6
Electronic and optical properties of ternary kagome Rb2Ni3S4: a density functional study	6
First-principles and machine learning modeling on adsorption of atmospheric gases on two-dimensional Ruddlesden–Popper halide perovskite surface	6
3D phase-field simulations to machine-learn 3D information from 2D micrographs	5
Mixing effect in Zr–Cu metallic liquids	5
Multi-physics modeling of grain growth during solidification in electron beam additive manufacturing of Inconel 718	5
An atomistic K-test framework for general grain boundaries and triclinic single crystals	5
Mechanical response of van der Waals and charge coupled carbon nanotubes	5
Focus issue on dislocation dynamics: a tribute to Ladislas Kubin	5
Modeling CDRX and MDRX during hot forming of zircaloy-4	5
Accelerated prediction of stacking fault energy in FCC medium entropy alloys using multilayer perceptron neural networks: correlation and feature analysis	5
Crystal plasticity based homogenized model for lamellar colonies of near-α and α+β titanium alloys	5
A model for Andreev reflection induced by d-wave superconductivity in graphene nanoribbons	5
An explicitly magnetic modified embedded atom method formalism for coupled spin dynamics and molecular dynamics	5
Molecular dynamics simulations of high-energy radiation damage in hcp-titanium considering electronic effects	5
Statistics of internal stress fluctuations in dislocated crystals and relevance to density-based dislocation dynamics models	5
Exploration of Ruddlesden–Popper 2D perovskite solar cell using machine learning techniques	5
Improved genetic algorithm for 2D resin flow model optimization in VARTM process	5
Data-oriented description of texture-dependent anisotropic material behavior	5
3D morphology formation in a mixture of three differently averse components	5
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
Molecular dynamics simulation of the effect of tool parameters on nano-cutting of polycrystalline γ-TiAl alloys	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
A numerical investigation of power loss in a thickness-mode piezoelectric transducer	5
A GPU based accelerated solver for simulation of heat transfer during metal casting 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
Improvement of predictive ability of self-association model to segregation of liquid Zn−Bi alloys	5
Bridging length and time scales in predictive simulations of thermo-mechanical processes	5
Modeling and simulation of anisotropic cross-linked cellulose fiber networks with an out-of-plane topography	5
Strengthening by {110} and {112} edge dislocations in BCC high entropy alloys	5
Energy quadratization Runge–Kutta method for the modified phase field crystal equation	5
Study on interfacial leakage characteristics of rubber sealing under temperature cycle conditions in PEM fuel cell	5
The effect of vacancy defects on the interfacial thermal resistance at the GaN/diamond interfaces: molecular dynamics simulation	5
Molecular dynamics simulations into rolling scraping of nickel-copper bilayer film	4
Genetic algorithm optimization of langevin thermostat and thermal properties of graphene-aluminum nanocomposites: a molecular dynamics	4
3D finite element simulation of scratch testing to quantify experimental failure mechanisms of a thin film	4
Fatigue life prediction of the additively manufactured specimen	4
Optimal design of experiments in the context of machine-learning inter-atomic potentials: improving the efficiency and transferability of kernel based methods	4
Response of Mg2X (X = Si, Ge and Sn) compounds to extreme uniaxial compression: first-principles calculations	4
A multi-scale crystal-plasticity finite-element framework coupled with efficient and minimalist continuum dislocation dynamics	4
A multi-component phase-field model for T1 precipitates in Al–Cu–Li alloys	4
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
Molecular dynamic simulation of the influence of vibration effects on scratching processes in Varied crystal orientations	4
An integrated XFEM modeling with experimental measurements for optimizing thermal conductivity in carbon nanotube reinforced polyethylene	4
Designing architectured ceramics for transient thermal applications using finite element and deep learning	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
Properties of radiation-induced point defects in austenitic steels: a molecular dynamics study	4
Exploring the electronic, magnetic and thermoelectric properties of TbPtBi half-Heusler: DFT study	4
An assessment of statistical models of competitive growth during transient Ostwald ripening in turbine disc nickel-based superalloys	4
Molecular dynamics simulation of the effect of shock velocity on microstructure and mechanical properties of laser shock peening of polycrystalline γ-TiAl	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
Machine learning-assisted modelling of stress concentration factor of unidirectional fiber composites for predicting their tensile strength	4
Investigation of the electromagnetic shielding efficiency of FeB and Fe2B: ab-initio calculations	4
Buckling instability and compressive deformation of Ni-Co-Cr medium-entropy alloy nanotubes	4
Crystal plasticity based constitutive model for deformation in metastable β titanium alloys	4
Simulation of taper heating and variable pressing rate to improve extrusion performance for high-strength aluminum alloys	4
Grand-potential phase field simulations of droplet growth and sedimentation in a two-phase ternary fluid	4
Deflection and stress analysis of glass-banana hybrid composite using HSDT based FEM and experimental method	4
High entropy alloy strengthening modelling	4
Detection of dislocation motion in atomistic simulations of nanocrystalline materials	4
Phase stability and precipitation modeling in neutron irradiated Zr–2% Nb alloy	4
Structural phase-field crystal model for Lennard–Jones pair interaction potential	4
An ICME framework for short fiber reinforced ceramic matrix composites via direct ink writing	4
Mechanical behavior of supersonic fine particle bombardment single crystal γ-TiAl alloys based on atomistic simulation: effects of velocity and crystal plane	4

Modeling and simulations of a nonlinear granular metamaterial: application to geometric phase-based mass sensing	4
Growth paths in polycrystalline thin films	4
Molecular dynamics simulation on PyC interfacial failure mechanism and shear strength of SiC/SiC composites	4
Prediction of inter-granular crack initiation susceptibility in post irradiated grade 300 steels	4
Effect of Ni content and crystallographic orientation on mechanical properties of single-crystal (CoCr)100-x Ni x medium-entropy	4
Simulating the replication and entanglement of semi-rigid polymers in nano-injection moulding	3
Supervised machine learning with finite element residual stress prediction in a laser peened (Ti-6Al-7Nb) titanium alloy for medical applications	3
MD assessment of irradiation resistance of FeMnNiCr under successive bombardment	3
Optimization of femtosecond laser processing parameters of SiC using ANN-NSGA-II	3
Mechanics of AlCuNiTi alloy orthogonal micro-cutting	3
Triple junction benchmark for multiphase-field models combining capillary and bulk driving forces	3
Numerical simulation of microstructure evolution of high-purity tantalum during rolling and annealing	3
Combining simulation and experimental data via surrogate modelling of continuum dislocation dynamics simulations	3
Mechanical and thermodynamic properties of γ-TiAl using first-principles calculations	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
Dislocation bow-out pair-mediated migration of boundaries in a TiAl alloy	3
Synergetic effect of Si addition on mechanical properties in face-centered-cubic high entropy alloys: a first-principles study	3
Crystallization kinetics, microstructure evolution, and mechanical responses of Cr-Co alloys	3
Molecular dynamics analysis of the low-temperature shock behavior of the CoCrFeMnNi high-entropy alloy	3
Multiscale modeling of extrinsic self healing GFRP materials	3
Microstructure property classification of nickel-based superalloys using deep learning	3
Dislocation evolution during additive manufacturing of tungsten	3
Efficient determination and evaluation of steady-state thermal–mechanical variables generated by wire arc additive manufacturing and high pressure rolling	3
Machining mechanism of CoCrFeNiAlX high entropy alloys via ultrasonic elliptical vibration cutting	3
Mobility of nano-sized	3
Synchronized molecular dynamics simulation using LAMMPS: application to pressure-driven flows of polymer melts	3
Dielectric metal/metal oxide nanocomposites: modeling response properties at multiple scales	3
A phase field model to simulate crack initiation from pitting site in isotropic and anisotropic elastoplastic material	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 repetitive nano-cutting tool parameters on surface quality and subsurface damage of γ-TiAl alloy	3
Chemo-mechanical benchmark for phase-field approaches	3
A multiscale constitutive model for metal forming of dual phase titanium alloys by incorporating inherent deformation and failure mechanisms	3
Object kinetic Monte Carlo modelling of irradiation microstructures with elastic interactions	3
Modeling galvanic corrosion of 316L/40Cr and Ni–P coated 42CrMo alloys in downhole produced water corrosion environment	3
Revealing the influence of carbon on shear-coupled grain boundary migrationin α-iron via molecular dynamics simulations	3
Understanding neural network tuned Langevin thermostat effect on predicting thermal conductivity of graphene-coated copper using nonequilibrium molecular dynamics simulations	3
Modeling of β-Ga2O3 based double gate drain extended junction less FET and its parameter extraction methodology	3
Long-term sealing performance evaluation and service life prediction of O-rings under thermal–mechanical coupling conditions	3
Multi-physics simulation of mechano-electrochemical bidirectional coupling interaction of galvanic corrosion between Al alloy and 316L SS	3
A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case	3
Capturing shrinkage and neck growth with phase field simulations of the solid state sintering	3
Phase field crystal simulation of crack propagation based on a symmetry mode	3
Application of deep learning for identification of grain boundaries in atomistic simulation data	3
From electron tomography of dislocations to field dislocation mechanics: application to olivine	3
Creep damage analysis of a thick-walled spherical vessel under unexpected severe thermal conditions	3
Effects of surface elasticity and surface viscoelasticity on liquid inclusions in solid materials	3
A DFT study on structural, electronic, and optical properties of cubic perovskite semiconductors InXF3 (X = Be and Ca) for optoelectronic applications	3
Numerical analysis of plastic behavior anisotropy of additively manufactured IN939 superalloy subjected to cyclic loading at high temperatures	3
Monte Carlo-Discrete Dislocation Dynamics: a technique for studying the formation and evolution of dislocation structures	3
Impact of a strong temperature gradient on grain growth in films	3
Accurate distances measures and machine learning of the texture-property relation for crystallographic textures represented by one-point statistics	3
Dislocation nucleation mechanisms during nanoindentation of concentrated FeNiCr alloys: unveiling the effects of Cr through molecular simulations	3
Numerical simulation of solar cell performance with copper-based layered perovskite using SCAPS-1D software	2
Single-wall carbon nanotube mechanical behavior using the modified embedded atom method with bond order (MEAM-BO)	2
Crack configuration influence on fracture behavior and stress shielding: insights from molecular dynamics simulations	2
Surface-directed and bulk spinodal decomposition compete to decide the morphology of bimetallic nanoparticles	2
Prediction of damage mechanisms of cross-ply composite materials using novel non-linear multiscale methodologies	2
Modeling and numerical investigation of mechanical twinning in β-HMX crystals subjected to shock loading	2
On-lattice kinetic Monte Carlo approaches for modeling molecular anisotropy in resveratrol crystallization	2
Modeling of microscale internal stresses in additively manufactured stainless steel	2
Atomic simulation for the effect of nano-cutting parameters on the 3D surface morphology of polycrystalline γ-TiAl alloy	2
Screw dislocation dipoles in niobium: combination of STM observations and atomistic simulations	2
The force-field parameter fitting and application for (RDX, TATB)/Estane interfaces	2
A model for the precipitate transformation of Mg–Si-rich clusters into Mg5Si6 β″ in Al–Mg–Si aluminum alloys	2
An efficient algorithm of dislocation-precipitate interactions for single crystal nickel-based superalloys within discrete dislocation dynamics and its application	2
A machine learning framework for the prediction of grain boundary segregation in chemically complex environments	2
Comment on ‘Composition-based aluminum alloy selection using an artificial neural network’	2
Analyzing the effect of chirality and defects on mechanical properties of carbon nanotube reinforced polycarbonate composites using molecular dynamics	2
Phase-field simulation of Cu enriched nanoparticles with variation of defects migration energy under neutron irradiation	2
Molecular dynamics study of phonon thermal transport in borophene with random vacancy defects	2
Influence of cooling rate on microstructure and defect evolution in GaAs during solidification	2
Elastic anisotropy and its temperature dependence for cubic crystals revealed by molecular dynamics simulations	2
Numerical analysis of damage mechanisms for 3D-printed sandwich structures using a meshless method	2
Characterizing tensile strength of fiber metal laminates	2
On the primary silicon precipitation during the eutectic solidification of Al–Si alloys	2
Atomic thermal fluctuation reduction method for robust local lattice structure identification in finite-temperature molecular dynamics	2
Retraction: Modeling fracture toughness of functionally graded steels in crack divider configuration (2010 Modelling Simul. Mater. Sci. Eng. 18	2
Kolmogorov–Arnold neural networks for high-entropy alloys design	2
A dislocation density-based crystal plasticity constitutive model: comparison of VPSC effective medium predictions with ρ-CP finite element predictions	2
A shear modified GTN model based on stress degradation method for predicting ductile fracture	2
Benchmarking machine learning strategies for phase-field problems	2
Roadmap on electronic structure codes in the exascale era	2
Cross slip of extended dislocations in face-centered cubic metals through phase-field modeling	2
Characterizing structural features of two-dimensional particle systems through Voronoi topology	2
Study of sodium diffusion in silicate glasses. Molecular dynamics simulation	2
Atomistic simulation of HF diffusion on ammonium fluorosilicate surface using neural network potential	2
TCAD simulation of germanium-based heterostructure solar cell employing molybdenum oxide as a hole-selective layer	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
Energetic contributions to deformation twinning in magnesium	2
Stepwise modelling method for post necking characterisation of anisotropic sheet metal	2
Entropy of kink pair formation on screw dislocations: an accelerated molecular dynamics study	2
Atomistic simulation and interatomic potential comparison in α-Al2O3: lattice, surface and extended-defects properties	2
Severe deformation-induced microstructural heterogeneities in Cu64Zr36 metallic glass	2