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	68
A hybrid mesoscale-continuum approach to understand and predict melting kinetics of Al powders during laser processing	55
Investigating the influence of topology on elastic properties in spinodal microstructures	42
Research on anisotropy of elliptical vibration-assisted nano-cutting of single crystal silicon	32
pyPFC: an open-source Python package for phase field crystal simulations	30
Material flow simulation and experimental study of 304 stainless steel bipolar plate stamping forming	28
Thermochemical properties and glass transition of Na 2 O–Al 2 O 3	24
Optimizing the microstructure of femtosecond laser induced forward transfer tungsten by artificial neural network	23
Atomistic study of intermetallics of Fe–Al–Zn system and their interfacial properties	19
Analysing the shape memory behaviour of GnP-enhanced nanocomposites: a comparative study between experimental and finite element analysis	19
Minimization of melt-pool field variables fluctuation during selective laser melting of Ti6Al4V alloy through computational investigation	19
Numerical simulation of nanoparticle dispersion in Al matrix composites under low-frequency oscillating electromagnetic fields	19
Transferability of carbon potentials for novel carbon polymorphs	19
Emergence of rapid solidification microstructure in additive manufacturing of a Magnesium alloy	18
Exploring feature generation and engineering techniques for machine learning prediction of ferromagnetic Curie temperatures in perovskites	18
Solute segregation in a moving grain boundary: a phase-field approach	18
Role of diffusing interstitials on dislocation glide in refractory body centered cubic metals	17
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
Atomistically informed dislocation dynamics simulations: application to dislocation-loop interactions in zirconium	15
Effects of initial distance on contact behavior between WC probe and Fe-based micro-gear: a molecular dynamics simulation	15
Modeling the structural and electronic properties of tetragonal BaTiO 3 : a comparative study using density functional and many-body approaches	14
Non-self-similar grain growth by zero-temperature Potts model	14
Physical model simulations of Hf oxide resistive random access memory device with a spike electrode structure	14
Accessing the accuracy of full-field crystal plasticity models using in situ high energy x-ray diffraction microscopy	13
Crystal structure identification with 3D convolutional neural networks with application to high-pressure phase transitions in SiO2	13

Strain effects on thermal conductivity of boron nitride nanomaterial based on molecular dynamic simulation	13
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
Theoretical study of temperature dependencies in HELP- and HEDE-based damage models on the fatigue behavior of ferritic steel by hydrogen	12
Polycrystalline silicon, a molecular dynamics study: II. Grains, grain boundaries and their structure	12
Atomistic insights into Cu segregation effects on irradiation-induced defect dynamics in medium-entropy alloys	12
Material properties and machining behavior of AlCuNiTiZr with molecular dynamic simulation	12
Atomic simulation of the effect of supersonic fine particle bombardment process parameters on the mechanical properties of polycrystalline γ-TiAl alloy	12
Micromechanical modelling of twin boundary stress fields in copper: implications for creep cavitation	12
Ab initio prediction of Ge solubility limits in Al-rich alloy	11
Gas diffusion layer descriptors identified by machine learning to predict electrical contact resistance	11
Atomic simulation on the effect of twin boundary angles on the mechanical properties of TiAl alloys under supersonic fine particles bombardment	11
Determination of thermal conductivity of eutectic Al–Cu compounds utilizing experiments, molecular dynamics simulations and machine learning	11
Modeling of ice crystal particle structure and analysis of ice freezing temperature characteristics in wind tunnel based on deep learning	10
Time-scale investigation with the modified phase field crystal method	10
A discrete dislocation dynamics framework for modelling plasticity in two-phase polycrystals	10
Discovery of magnesium-aluminum alloys by generative model and automatic differentiation approach	10
Parametric study on the role of energy and mobility on abnormal grain growth in systems undergoing complexion transition	10
Adsorption structure and properties of Ni/Fe electrodeposition interface: a DFT study	9
Evolution of molecular structure within radial partitions of polyacrylonitrile fibres in irradiation-heat pre-oxidation: a molecular dynamics study	9
Study on the microscopic wear mechanism of nanoparticles sliding stainless steel	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
Strain-dependent transition of the relaxation dynamics in metallic glasses	9
A computational modelling of carbon layer formation on treeing branches	9
A computational building block approach towards multiscale architected materials analysis and design with application to hierarchical metal metamaterials	9
The effects of surface kink nucleation on the dislocation mobility for bcc metals: a kinetic Monte Carlo study	9
Mechanical properties of hydrogen-passivated silicon and silicon carbide nanoparticles	9
Resolving crystallographic geometrically necessary dislocations in three dimensions in a hexagonal close packed titanium alloy	9
Composition-based aluminum alloy selection using an artificial neural network	9
A coupled crystal inelasticity-phase field model for crack growth in polycrystalline nitinol microstructures	9
Phase field crystal simulation of gap healing at nanoscale	8
Accurate and rapid predictions with explainable graph neural networks for small high-fidelity bandgap datasets	8
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
Application of rigorous interface boundary conditions in mesoscale plasticity simulations	8
Corrigendum: Study on the removal mechanism of defective sapphire materials based on molecular dynamics simulation (2026 Modelling Simul. Mater. Sci. Eng.	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
Physics of molecular deformation mechanism in 6H-SiC	8
Mechanism for the induction and enhancement of inclusions on crack source and simulation analysis for hot tearing tendency of aluminum alloy	8
Material deformation mechanism of lamellar twined high–entropy alloys during machining	8
Structural, elastic, electronic and optical properties of lead-free double perovskites halides Rb2AgYX6 (X	8
Forced vibration and stability analysis of advanced composite plates subjected to various boundary conditions	8
Implementing a non-local lattice particle method in the open-source large-scale atomic/molecular massively parallel simulator	8
Cross scale numerical simulation and experimental study on hydroforming of double-layer Y-shaped tube	8
Some notes about simulating nanoindentation with imperfect Berkovich tip	7
Phase-field modeling of stored-energy-driven grain growth with intra-granular variation in dislocation density	7
Exploring the evolution mechanisms of indentation and scratching on diamond structural transformation based on molecular dynamics	7
Realistic grain boundaries in nanocrystalline thin films	7
First principles validation of energy barriers in Ni75Al25	7

Computational study of structural and electronic properties of LaMnO3 epitaxial films	7
First-principles and machine learning modeling on adsorption of atmospheric gases on two-dimensional Ruddlesden–Popper halide perovskite surface	7
Numerical explorations of solvent borne adhesives: a lattice-based approach to morphology formation	7
The effect of geometrical parameters on dimensional deviation in LPBF produced TPMS lattices: a numerical simulation based study	7
Structure and thermodynamics of liquid ruthenium and ruthenium-based alloys from ab initio and classical molecular dynamics with embedded atom model potentials	7
Coherent to semi-coherent transition of precipitates in Van der Merwe epitaxial films	7
Feature-based prediction of properties of cross-linked epoxy polymers by molecular dynamics and machine learning techniques	6
Electronic and optical properties of ternary kagome Rb2Ni3S4: a density functional study	6
Numerical simulation and stability analysis of molten pool dynamics in K-TIG pipe welding	6
Molecular dynamics simulation of the effect of tool parameters on nano-cutting of polycrystalline γ-TiAl alloys	6
Modeling and simulation of anisotropic cross-linked cellulose fiber networks with an out-of-plane topography	6
Thermally activated plasticity in single-crystal titanium: a molecular dynamics study of nanoscale deformation	6
Strengthening by {110} and {112} edge dislocations in BCC high entropy alloys	6
Elastic tensor-derived properties of composition-dependent disordered refractory binary alloys using DFPT	6
Understanding of mechanical behavior of FeMnCoCr high entropy alloy nanowire with varying mean grain size: an atomistic approach	6
A model for Andreev reflection induced by d-wave superconductivity in graphene nanoribbons	6
An explicitly magnetic modified embedded atom method formalism for coupled spin dynamics and molecular dynamics	6
Integrated phase field-crystal plasticity framework for simulating heat treatment and deformation of single crystal Ni-based superalloys	6
Crystal plasticity based homogenized model for lamellar colonies of near-α and α	6
Accelerated prediction of stacking fault energy in FCC medium entropy alloys using multilayer perceptron neural networks: correlation and feature analysis	6
Multiscale framework for predicting spallation behaviour in single crystal iron under high strain-rate loading	6
A hybrid cluster-expansion–informed machine learning framework for predicting enthalpy of mixing in BCC refractory binary alloys	6
Data-oriented description of texture-dependent anisotropic material behavior	6
First-principles and machine learning investigation on A4BX6 halide perovskites	6
Improved genetic algorithm for 2D resin flow model optimization in VARTM process	5
The effect of vacancy defects on the interfacial thermal resistance at the GaN/diamond interfaces: molecular dynamics simulation	5
The effect of dislocation climb on precipitate strengthening in nickel-based single crystal superalloys: a dislocation dynamics study	5
Recent advances in electronic structure learning	5
3D morphology formation in a mixture of three differently averse components	5
Numerical simulation and analysis of temperature uniformity in vacuum sintering furnace for NdFeB sintered magnets	5
Mechanical response of van der Waals and charge coupled carbon nanotubes	5
The solubility of hydrogen isotopes in palladium metal	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
Molecular dynamics simulations of high-energy radiation damage in hcp-titanium considering electronic effects	5
An atomistic K-test framework for general grain boundaries and triclinic single crystals	5
A probabilistic-phase field model for the fracture of brittle materials	5
Shear behavior of SiCf/SiC interface under the thermo-chemo-mechanical influence and machine-learning-based interfacial microstructure design	5
Gas atomization of Ag–28 wt.%Cu alloy: numerical simulations and experimental insights into droplet breakup and solidification	5
Bridging length and time scales in predictive simulations of thermo-mechanical processes	5
Improvement of predictive ability of self-association model to segregation of liquid Zn−Bi alloys	5
A multi-component phase-field model for T1 precipitates in Al–Cu–Li alloys	5
Growth paths in polycrystalline thin films	5
Exploration of Ruddlesden–Popper 2D perovskite solar cell using machine learning techniques	5
Study on interfacial leakage characteristics of rubber sealing under temperature cycle conditions in PEM fuel cell	5
Focus issue on dislocation dynamics: a tribute to Ladislas Kubin	5
Modeling CDRX and MDRX during hot forming of zircaloy-4	5
A GPU based accelerated solver for simulation of heat transfer during metal casting process	5
Elasticity versus phase field driven motion in the phase field crystal model	4
Mechanical behavior of supersonic fine particle bombardment single crystal γ-TiAl alloys based on atomistic simulation: effects of velocity and crystal plane	4
Deflection and stress analysis of glass-banana hybrid composite using HSDT based FEM and experimental method	4
Molecular dynamics simulation of the effect of shock velocity on microstructure and mechanical properties of laser shock peening of polycrystalline γ-TiAl	4
Optimal design of experiments in the context of machine-learning inter-atomic potentials: improving the efficiency and transferability of kernel based methods	4
Crystal plasticity based constitutive model for deformation in metastable β titanium alloys	4
Response of Mg2X (X = Si, Ge and Sn) compounds to extreme uniaxial compression: first-principles calculations	4
An assessment of statistical models of competitive growth during transient Ostwald ripening in turbine disc nickel-based superalloys	4
Grand-potential phase field simulations of droplet growth and sedimentation in a two-phase ternary fluid	4
An ICME framework for short fiber reinforced ceramic matrix composites via direct ink writing	4
3D phase-field simulations to machine-learn 3D information from 2D micrographs	4
Impact of spatial confinement on the substitutional doping of Ca and P atoms in bulk, surface, and Cu cluster systems	4
Machine learning-assisted modelling of stress concentration factor of unidirectional fiber composites for predicting their tensile strength	4
Strengthening of edge prism dislocations in Mg–Zn by cross-core diffusion	4
Numerical simulation and performance analysis of SiGe-based p–i–n solar cells	4
Properties of radiation-induced point defects in austenitic steels: a molecular dynamics study	4
Molecular dynamics simulations into rolling scraping of nickel-copper bilayer film	4
Atomistic insights into phase-dependent coalescence mechanisms of InGaN nanoparticles: a molecular dynamics study	4
Buckling instability and compressive deformation of Ni-Co-Cr medium-entropy alloy nanotubes	4
A review of level-set modeling in epitaxial growth and alloys solidification	4
Structural phase-field crystal model for Lennard–Jones pair interaction potential	4
Unravelling the effect of fission gases on the thermal transport and high-temperature structural stability of UO2 using atomistic simulations	4
Investigation of the electromagnetic shielding efficiency of FeB and Fe2B: ab-initio calculations	4
Molecular dynamic simulation of the influence of vibration effects on scratching processes in Varied crystal orientations	4
Current-carrying wear behavior of QCr0.5/1080 steel friction pair: multi-physics coupling modeling, experimental validation, and mechanism analysis	4
Three-roll four-stand hot longitudinal rolling of superelastic Ti-Zr-Nb alloy bars for orthopedic implants: finite element modeling and experimental study	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
Fabry-Pérot quantum interference in pristine-porous-pristine and porous-pristine-porous junctions of armchair graphene nanoribbons	4
Designing architectured ceramics for transient thermal applications using finite element and deep learning	4
Detection of dislocation motion in atomistic simulations of nanocrystalline materials	4
Opto-electrical model of a single-junction photovoltaic cell using Monte Carlo methods	4
Simulation of taper heating and variable pressing rate to improve extrusion performance for high-strength aluminum alloys	4

Modeling and simulations of a nonlinear granular metamaterial: application to geometric phase-based mass sensing	4
Multi-physics modeling of grain growth during solidification in electron beam additive manufacturing of Inconel 718	4
Mixing effect in Zr–Cu metallic liquids	4
Numerical analysis of plastic behavior anisotropy of additively manufactured IN939 superalloy subjected to cyclic loading at high temperatures	3
Inferring grain size distribution from magnetic hysteresis in ferrites	3
Multi-physics simulation of mechano-electrochemical bidirectional coupling interaction of galvanic corrosion between Al alloy and 316L SS	3
Modeling of β-Ga2O3 based double gate drain extended junction less FET and its parameter extraction methodology	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
From electron tomography of dislocations to field dislocation mechanics: application to olivine	3
Exploring the electronic, magnetic and thermoelectric properties of TbPtBi half-Heusler: DFT study	3
First-principles study of work functions and micro-galvanic corrosion between Mg and Mg–Dy intermetallics	3
Triple junction benchmark for multiphase-field models combining capillary and bulk driving forces	3
Mobility of nano-sized	3
Prediction of inter-granular crack initiation susceptibility in post irradiated grade 300 steels	3
Phase stability and precipitation modeling in neutron irradiated Zr–2% Nb alloy	3
Simulating the replication and entanglement of semi-rigid polymers in nano-injection moulding	3
Multiscale modeling of extrinsic self healing GFRP materials	3
Bayesian optimization of 7-component (AlVCrFeCoNiMo) single crystal alloy’s compositional space to optimize elasto-plastic properties from molecular dynamics simulations	3
Machining mechanism of CoCrFeNiAlX high entropy alloys via ultrasonic elliptical vibration cutting	3
Understanding neural network tuned Langevin thermostat effect on predicting thermal conductivity of graphene-coated copper using nonequilibrium molecular dynamics simulations	3
Molecular dynamics analysis of the low-temperature shock behavior of the CoCrFeMnNi high-entropy alloy	3
Object kinetic Monte Carlo modelling of irradiation microstructures with elastic interactions	3
Dislocation nucleation mechanisms during nanoindentation of concentrated FeNiCr alloys: unveiling the effects of Cr through molecular simulations	3
Effects of Re/Os doping on the stability and mechanical properties of nickel-based single crystal superalloys: first-principles study	3
A DFT study on structural, electronic, and optical properties of cubic perovskite semiconductors InXF3 (X = Be and Ca) for optoelectronic applications	3
Lightweight jet engine mount optimization via finite element analysis and multiscale characterization	3
Combining simulation and experimental data via surrogate modelling of continuum dislocation dynamics simulations	3
Effect of Ni content and crystallographic orientation on mechanical properties of single-crystal (CoCr)100-x Ni x	3
A multi-scale crystal-plasticity finite-element framework coupled with efficient and minimalist continuum dislocation dynamics	3
Correlation of size, structure and thermodynamics of alloying additions on β -phase stabilization in Ti alloys	3
Synchronized molecular dynamics simulation using LAMMPS: application to pressure-driven flows of polymer melts	3
Mechanical and thermodynamic properties of γ-TiAl using first-principles calculations	3
Creep damage analysis of a thick-walled spherical vessel under unexpected severe thermal conditions	3
Modeling of iron-rich particle sedimentation in Al melt with a coupled LBM-DEM method	3
MD assessment of irradiation resistance of FeMnNiCr under successive bombardment	3
TCAD simulation of germanium-based heterostructure solar cell employing molybdenum oxide as a hole-selective layer	3
Revealing the influence of carbon on shear-coupled grain boundary migrationin α -iron via molecular dynamics simulations	3
A phase field model to simulate crack initiation from pitting site in isotropic and anisotropic elastoplastic material	3
Optimization of femtosecond laser processing parameters of SiC using ANN-NSGA-II	3
Mechanics of AlCuNiTi alloy orthogonal micro-cutting	3
Supervised machine learning with finite element residual stress prediction in a laser peened (Ti-6Al-7Nb) titanium alloy for medical applications	3
Long-term sealing performance evaluation and service life prediction of O-rings under thermal–mechanical coupling conditions	3
Application of deep learning for identification of grain boundaries in atomistic simulation data	3
High entropy alloy strengthening modelling	3
The shape memory and interface properties of graphene oxide enforced poly ( L -lactide-co- ɛ -caprolactone	3
Chemo-mechanical benchmark for phase-field approaches	3
Modeling of microscale internal stresses in additively manufactured stainless steel	3
Dielectric metal/metal oxide nanocomposites: modeling response properties at multiple scales	3
Dislocation bow-out pair-mediated migration of boundaries in a TiAl alloy	2
Ab-initio study about the electronic structure, optical, and transport properties of novel AIn2O4 (A = Ca, Sr, and Na) materials	2
Data assimilation based on the ensemble Kalman filter for dislocation motion using dislocation dynamics simulation	2
The role of grain boundary interface matching in governing the thermal conductivity and mechanical properties of silicon nitride ceramics: a molecular dynamics investigation	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
ANN-based prediction of bainite start temperature in Fe–C–Mn–Si–Cr–Ni–Mo steels: comparison with empirical models and metallurgical insights	2
On-lattice kinetic Monte Carlo approaches for modeling molecular anisotropy in resveratrol crystallization	2
Cross slip of extended dislocations in face-centered cubic metals through phase-field modeling	2
The force-field parameter fitting and application for (RDX, TATB)/Estane interfaces	2
Hydrogen localization under thermal gradients in hydride forming metals	2
Study of sodium diffusion in silicate glasses. Molecular dynamics simulation	2
Effects of surface elasticity and surface viscoelasticity on liquid inclusions in solid materials	2
Atomistic simulation of HF diffusion on ammonium fluorosilicate surface using neural network potential	2
Dynamic recrystallization behavior study of aluminum-based composites by phase field methodology with considering reinforcement particle volume fraction changing	2
Non-classical critical void nuclei from a vacancy-based chemo-mechanical phase-field model	2
Modeling galvanic corrosion of 316L/40Cr and Ni–P coated 42CrMo alloys in downhole produced water corrosion environment	2
Size effects on spinodal decomposition	2
Crystallization kinetics, microstructure evolution, and mechanical responses of Cr-Co alloys	2
Effects of grain boundary and gradient structure on machining property of CoCrFeMnNi alloys	2
Solid–liquid interfacial properties of refractory metals from atomistic simulations	2
A Monte Carlo study on a 3-dimensional comb polymer translocation through a nanopore driven by an electric field	2
Enhancing elastocaloric regenerative performance using functionally graded structures: a model-based efficiency evaluation	2
A thermodynamics-constrained neural network with mechanical encoding for nonlinear viscoelastic modelling from sparse data	2
Characterizing structural features of two-dimensional particle systems through Voronoi topology	2
The dependence of the Hall–Petch constant on martensitic phase transformation variants in Ti–6Al	2
Accurate distances measures and machine learning of the texture-property relation for crystallographic textures represented by one-point statistics	2
Influence of cooling rate on microstructure and defect evolution in GaAs during solidification	2
Molecular dynamics study on the influence of strain rate, temperature, and defect density on the mechanical properties of Nb2C MXene	2
Full spectrum of grain boundary energy landscape in phase-field simulation of polygrain structures	2
First-principles study on high-temperature precipitation removal of impurity element Fe from Al melt	2
Discrete element approach to simulate coupled hygrothermal transfer: application to conventional and composite materials	2
Extending the elastic modulus prediction model for covalently bonded materials towards the application in different temperatures	2
Study of the acoustic and thermal response of an elastically anisotropic solid to a sub-nanosecond laser pulse in transient grating spectroscopy	2
A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case	2
Direct integration of measured viscoelastic relaxation data in time-domain finite element simulations	2
Zeeman-like Rashba spin splitting induced persistent spin texture in Janus SiPAs monolayer with strain and electric field effect: an abinitio study	2
Analysis of fracture damage mechanical properties of particle reinforced polymer composite film based on micro-macro finite element method	2
Crystallographic orientation effects on pitting corrosion and pit-to-crack transition in austenitic stainless steel	2
The co-regulation mechanism for the indentation size effect and the interface in Nb–NiTi–Nb nano-multilayer films	2
Surface-directed and bulk spinodal decomposition compete to decide the morphology of bimetallic nanoparticles	2
Atomic thermal fluctuation reduction method for robust local lattice structure identification in finite-temperature molecular dynamics	2
Elastic anisotropy and its temperature dependence for cubic crystals revealed by molecular dynamics simulations	2
Molecular dynamics study of phonon thermal transport in borophene with random vacancy defects	2
Effect of repetitive nano-cutting tool parameters on surface quality and subsurface damage of γ-TiAl alloy	2
Probabilistic cellular automata simulation of microstructure evolution: the role of model parameters on precision and uncertainty	2
Characterizing tensile strength of fiber metal laminates	2
Molecular dynamics insights on the self-interstitial diffusion in α-Beryllium	2