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	67
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	40
Research on anisotropy of elliptical vibration-assisted nano-cutting of single crystal silicon	31
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	29
Thermochemical properties and glass transition of Na 2 O–Al 2 O 3	28
Optimizing the microstructure of femtosecond laser induced forward transfer tungsten by artificial neural network	24
Emergence of rapid solidification microstructure in additive manufacturing of a Magnesium alloy	23
Analysing the shape memory behaviour of GnP-enhanced nanocomposites: a comparative study between experimental and finite element analysis	19
Transferability of carbon potentials for novel carbon polymorphs	19
Solute segregation in a moving grain boundary: a phase-field approach	18
Minimization of melt-pool field variables fluctuation during selective laser melting of Ti6Al4V alloy through computational investigation	18
Numerical simulation of nanoparticle dispersion in Al matrix composites under low-frequency oscillating electromagnetic fields	18
Atomistic study of intermetallics of Fe–Al–Zn system and their interfacial properties	18
Effects of initial distance on contact behavior between WC probe and Fe-based micro-gear: a molecular dynamics simulation	16
Exploring feature generation and engineering techniques for machine learning prediction of ferromagnetic Curie temperatures in perovskites	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
Role of diffusing interstitials on dislocation glide in refractory body centered cubic metals	16
Physical model simulations of Hf oxide resistive random access memory device with a spike electrode structure	15
Atomistically informed dislocation dynamics simulations: application to dislocation-loop interactions in zirconium	15
Crystal structure identification with 3D convolutional neural networks with application to high-pressure phase transitions in SiO2	14
Electrostatic treatment of charged interfaces in classical atomistic simulations	13
Non-self-similar grain growth by zero-temperature Potts model	13
Polycrystalline silicon, a molecular dynamics study: II. Grains, grain boundaries and their structure	12

Atomic simulation of the effect of supersonic fine particle bombardment process parameters on the mechanical properties of polycrystalline γ-TiAl alloy	12
Shock-induced twinning/detwinning and spall failure in Cu–Ta nanolaminates at atomic scales	12
In plane magnetization reversal in nanosized thin truncated conical double-disks of permalloy	12
Material properties and machining behavior of AlCuNiTiZr with molecular dynamic simulation	12
Micromechanical modelling of twin boundary stress fields in copper: implications for creep cavitation	12
Determination of thermal conductivity of eutectic Al–Cu compounds utilizing experiments, molecular dynamics simulations and machine learning	12
Theoretical study of temperature dependencies in HELP- and HEDE-based damage models on the fatigue behavior of ferritic steel by hydrogen	12
Machine learning enhanced prediction of permittivity of spinel microwave dielectric ceramics compared to traditional C-M calculation	12
Accessing the accuracy of full-field crystal plasticity models using in situ high energy x-ray diffraction microscopy	12
Coarse-grained modeling of crystals by the amplitude expansion of the phase-field crystal model: an overview	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
Atomistic insights into Cu segregation effects on irradiation-induced defect dynamics in medium-entropy alloys	11
Evolution of molecular structure within radial partitions of polyacrylonitrile fibres in irradiation-heat pre-oxidation: a molecular dynamics study	11
Ab initio prediction of Ge solubility limits in Al-rich alloy	11
A computational building block approach towards multiscale architected materials analysis and design with application to hierarchical metal metamaterials	10
Molecular dynamics study of fatigue behavior of nickel single-crystal under cyclic shear deformation and hyper-gravity condition	9
Composition-based aluminum alloy selection using an artificial neural network	9
Time-scale investigation with the modified phase field crystal method	9
Resolving crystallographic geometrically necessary dislocations in three dimensions in a hexagonal close packed titanium alloy	9
Parametric study on the role of energy and mobility on abnormal grain growth in systems undergoing complexion transition	9
A computational modelling of carbon layer formation on treeing branches	9
Study on the microscopic wear mechanism of nanoparticles sliding stainless steel	9
A coupled crystal inelasticity-phase field model for crack growth in polycrystalline nitinol microstructures	9
A discrete dislocation dynamics framework for modelling plasticity in two-phase polycrystals	9
Discovery of magnesium-aluminum alloys by generative model and automatic differentiation approach	9
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
The effects of surface kink nucleation on the dislocation mobility for bcc metals: a kinetic Monte Carlo study	8
Adsorption structure and properties of Ni/Fe electrodeposition interface: a DFT study	8
Mechanism for the induction and enhancement of inclusions on crack source and simulation analysis for hot tearing tendency of aluminum alloy	8
Modeling of ice crystal particle structure and analysis of ice freezing temperature characteristics in wind tunnel based on deep learning	8
Mechanical properties of hydrogen-passivated silicon and silicon carbide nanoparticles	8
A computational approach to restoration phenomena during annealing of rolled Cu-2Be: recrystallization, grain growth and abnormal grain growth	8
Phase field crystal simulation of gap healing at nanoscale	8
Prediction of various defects and material flow behavior during dissimilar FSW of DH36 shipbuilding steel and marine grade AA5083 using FE-based CEL approach	8
Strain-dependent transition of the relaxation dynamics in metallic glasses	8
Implementing a non-local lattice particle method in the open-source large-scale atomic/molecular massively parallel simulator	8
Corrigendum: Study on the removal mechanism of defective sapphire materials based on molecular dynamics simulation (2026 Modelling Simul. Mater. Sci. Eng.	8
Physics of molecular deformation mechanism in 6H-SiC	7
Material deformation mechanism of lamellar twined high–entropy alloys during machining	7
Application of rigorous interface boundary conditions in mesoscale plasticity simulations	7
Numerical explorations of solvent borne adhesives: a lattice-based approach to morphology formation	7
Some notes about simulating nanoindentation with imperfect Berkovich tip	7
Structure and thermodynamics of liquid ruthenium and ruthenium-based alloys from ab initio and classical molecular dynamics with embedded atom model potentials	7
Structural, elastic, electronic and optical properties of lead-free double perovskites halides Rb2AgYX6 (X	7
Forced vibration and stability analysis of advanced composite plates subjected to various boundary conditions	7
Accurate and rapid predictions with explainable graph neural networks for small high-fidelity bandgap datasets	7
Phase-field modeling of stored-energy-driven grain growth with intra-granular variation in dislocation density	7
First principles validation of energy barriers in Ni75Al25	7
Realistic grain boundaries in nanocrystalline thin films	7

Modeling of heterogeneous site energy distributions in precipitate nucleation	7
Cross scale numerical simulation and experimental study on hydroforming of double-layer Y-shaped tube	7
Computational study of structural and electronic properties of LaMnO3 epitaxial films	7
The effect of geometrical parameters on dimensional deviation in LPBF produced TPMS lattices: a numerical simulation based study	7
Coherent to semi-coherent transition of precipitates in Van der Merwe epitaxial films	7
Exploring the evolution mechanisms of indentation and scratching on diamond structural transformation based on molecular dynamics	6
Feature-based prediction of properties of cross-linked epoxy polymers by molecular dynamics and machine learning techniques	6
Integrated phase field-crystal plasticity framework for simulating heat treatment and deformation of single crystal Ni-based superalloys	6
Electronic and optical properties of ternary kagome Rb2Ni3S4: a density functional study	6
Data-oriented description of texture-dependent anisotropic material behavior	6
Effect of modified nano/Mg(OH)2 on the flame retardancy and mechanical properties of NBR based on molecular simulation	6
First-principles and machine learning modeling on adsorption of atmospheric gases on two-dimensional Ruddlesden–Popper halide perovskite surface	6
Understanding of mechanical behavior of FeMnCoCr high entropy alloy nanowire with varying mean grain size: an atomistic approach	6
Numerical simulation and stability analysis of molten pool dynamics in K-TIG pipe welding	6
Crystal plasticity based homogenized model for lamellar colonies of near-α and α	6
Multiscale framework for predicting spallation behaviour in single crystal iron under high strain-rate loading	6
A model for Andreev reflection induced by d-wave superconductivity in graphene nanoribbons	6
Molecular dynamics simulation of the effect of tool parameters on nano-cutting of polycrystalline γ-TiAl alloys	6
First-principles and machine learning investigation on A4BX6 halide perovskites	6
Thermally activated plasticity in single-crystal titanium: a molecular dynamics study of nanoscale deformation	6
Accelerated prediction of stacking fault energy in FCC medium entropy alloys using multilayer perceptron neural networks: correlation and feature analysis	6
Strengthening by {110} and {112} edge dislocations in BCC high entropy alloys	6
Modeling and simulation of anisotropic cross-linked cellulose fiber networks with an out-of-plane topography	6
An explicitly magnetic modified embedded atom method formalism for coupled spin dynamics and molecular dynamics	6
Elastic tensor-derived properties of composition-dependent disordered refractory binary alloys using DFPT	6
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
Numerical simulation and analysis of temperature uniformity in vacuum sintering furnace for NdFeB sintered magnets	5
A GPU based accelerated solver for simulation of heat transfer during metal casting process	5
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
The effect of dislocation climb on precipitate strengthening in nickel-based single crystal superalloys: a dislocation dynamics study	5
Molecular dynamics simulations of high-energy radiation damage in hcp-titanium considering electronic effects	5
Study on interfacial leakage characteristics of rubber sealing under temperature cycle conditions in PEM fuel cell	5
Gas atomization of Ag–28 wt.%Cu alloy: numerical simulations and experimental insights into droplet breakup and solidification	5
3D morphology formation in a mixture of three differently averse components	5
Mechanical response of van der Waals and charge coupled carbon nanotubes	5
The effect of vacancy defects on the interfacial thermal resistance at the GaN/diamond interfaces: molecular dynamics simulation	5
Molecular dynamic simulation of the influence of vibration effects on scratching processes in Varied crystal orientations	5
A multi-component phase-field model for T1 precipitates in Al–Cu–Li alloys	5
An atomistic K-test framework for general grain boundaries and triclinic single crystals	5
Bridging length and time scales in predictive simulations of thermo-mechanical processes	5
Modeling CDRX and MDRX during hot forming of zircaloy-4	5
Focus issue on dislocation dynamics: a tribute to Ladislas Kubin	5
The solubility of hydrogen isotopes in palladium metal	5
Improvement of predictive ability of self-association model to segregation of liquid Zn−Bi alloys	5
Investigation of the electromagnetic shielding efficiency of FeB and Fe2B: ab-initio calculations	5
Improved genetic algorithm for 2D resin flow model optimization in VARTM process	5
Exploration of Ruddlesden–Popper 2D perovskite solar cell using machine learning techniques	5
Molecular dynamics simulation of the effect of shock velocity on microstructure and mechanical properties of laser shock peening of polycrystalline γ-TiAl	4
Machine learning-assisted modelling of stress concentration factor of unidirectional fiber composites for predicting their tensile strength	4
Atomistic insights into phase-dependent coalescence mechanisms of InGaN nanoparticles: a molecular dynamics study	4
Elasticity versus phase field driven motion in the phase field crystal model	4
Fabry-Pérot quantum interference in pristine-porous-pristine and porous-pristine-porous junctions of armchair graphene nanoribbons	4
Detection of dislocation motion in atomistic simulations of nanocrystalline materials	4
Unravelling the effect of fission gases on the thermal transport and high-temperature structural stability of UO2 using atomistic simulations	4
Modeling and simulations of a nonlinear granular metamaterial: application to geometric phase-based mass sensing	4
Impact of spatial confinement on the substitutional doping of Ca and P atoms in bulk, surface, and Cu cluster systems	4
Optimal design of experiments in the context of machine-learning inter-atomic potentials: improving the efficiency and transferability of kernel based methods	4
Opto-electrical model of a single-junction photovoltaic cell using Monte Carlo methods	4
Deflection and stress analysis of glass-banana hybrid composite using HSDT based FEM and experimental method	4
Correlation of size, structure and thermodynamics of alloying additions on β -phase stabilization in Ti alloys	4
Molecular dynamics simulations into rolling scraping of nickel-copper bilayer film	4
Buckling instability and compressive deformation of Ni-Co-Cr medium-entropy alloy nanotubes	4
Designing architectured ceramics for transient thermal applications using finite element and deep learning	4
Structural phase-field crystal model for Lennard–Jones pair interaction potential	4
Response of Mg2X (X = Si, Ge and Sn) compounds to extreme uniaxial compression: first-principles calculations	4
Current-carrying wear behavior of QCr0.5/1080 steel friction pair: multi-physics coupling modeling, experimental validation, and mechanism analysis	4
Multi-physics modeling of grain growth during solidification in electron beam additive manufacturing of Inconel 718	4
Simulation of taper heating and variable pressing rate to improve extrusion performance for high-strength aluminum alloys	4
A review of level-set modeling in epitaxial growth and alloys solidification	4
Strengthening of edge prism dislocations in Mg–Zn by cross-core diffusion	4
Properties of radiation-induced point defects in austenitic steels: a molecular dynamics study	4
Genetic algorithm optimization of langevin thermostat and thermal properties of graphene-aluminum nanocomposites: a molecular dynamics	4
Grand-potential phase field simulations of droplet growth and sedimentation in a two-phase ternary fluid	4
An assessment of statistical models of competitive growth during transient Ostwald ripening in turbine disc nickel-based superalloys	4
Crystal plasticity based constitutive model for deformation in metastable β titanium alloys	4
An ICME framework for short fiber reinforced ceramic matrix composites via direct ink writing	4
Growth paths in polycrystalline thin films	4
3D phase-field simulations to machine-learn 3D information from 2D micrographs	4

Mechanical behavior of supersonic fine particle bombardment single crystal γ-TiAl alloys based on atomistic simulation: effects of velocity and crystal plane	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
High entropy alloy strengthening modelling	4
3D finite element simulation of scratch testing to quantify experimental failure mechanisms of a thin film	4
Prediction of inter-granular crack initiation susceptibility in post irradiated grade 300 steels	4