Modelling and Simulation in Materials Science and Engineering

Article	Citations
Investigating the influence of topology on elastic properties in spinodal microstructures	79
Atomistic study of intermetallics of Fe–Al–Zn system and their interfacial properties	57
Analysing the shape memory behaviour of GnP-enhanced nanocomposites: a comparative study between experimental and finite element analysis	39
The effects of solute and deformation on the mobility of screw dislocation cores in bcc molybdenum	39
A ReaxFF potential for Al–ZnO systems	31
Research on anisotropy of elliptical vibration-assisted nano-cutting of single crystal silicon	28
Emergence of rapid solidification microstructure in additive manufacturing of a Magnesium alloy	27
Role of diffusing interstitials on dislocation glide in refractory body centered cubic metals	26
Anisotropic strength behavior of single-crystal TATB	22
Minimization of melt-pool field variables fluctuation during selective laser melting of Ti6Al4V alloy through computational investigation	21
Boundary plane-oriented grain boundary model generation	19
Dislocation transport using a time-explicit Runge–Kutta discontinuous Galerkin finite element approach	17
Solute segregation in a moving grain boundary: a phase-field approach	17
Evaluating the applicability of classical and neural network interatomic potentials for modeling body centered cubic polymorph of magnesium	16
pyPFC: An Open-Source Python Package for Phase Field Crystal Simulations	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
A hybrid mesoscale-continuum approach to understand and predict melting kinetics of Al powders during laser processing	16
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	15
Non-self-similar grain growth by zero-temperature Potts model	15
Pair structure, diffusion and pressure in liquid CuZr alloys from ab initio simulations: assessing the sensitivity to the energy cutoff	14
Reaction–drift–diffusion models from master equations: application to material defects	14
Formation and dissociation of shear-induced high-energy dislocations: insight from molecular dynamics simulations	14
Atomistic modeling of radiation damage in crystalline materials	13

Electrostatic treatment of charged interfaces in classical atomistic simulations	13
Designing hexagonal close packed high entropy alloys using machine learning	13
Polycrystalline silicon, a molecular dynamics study: II. Grains, grain boundaries and their structure	13
Accessing the accuracy of full-field crystal plasticity models using in situ high energy x-ray diffraction microscopy	13
Physical model simulations of Hf oxide resistive random access memory device with a spike electrode structure	13
Determination of thermal conductivity of eutectic Al–Cu compounds utilizing experiments, molecular dynamics simulations and machine learning	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
Machine learning enhanced prediction of permittivity of spinel microwave dielectric ceramics compared to traditional C-M calculation	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
Resolving crystallographic geometrically necessary dislocations in three dimensions in a hexagonal close packed titanium alloy	11
Gas diffusion layer descriptors identified by machine learning to predict electrical contact resistance	11
A coupled crystal inelasticity-phase field model for crack growth in polycrystalline nitinol microstructures	11
Parametric study on the role of energy and mobility on abnormal grain growth in systems undergoing complexion transition	11
Ab initio prediction of Ge solubility limits in Al-rich alloy	11
Study on the microscopic wear mechanism of nanoparticles sliding stainless steel	10
A computational modelling of carbon layer formation on treeing branches	10
Evolution of molecular structure within radial partitions of polyacrylonitrile fibres in irradiation-heat pre-oxidation: a molecular dynamics study	10
Composition-based aluminum alloy selection using an artificial neural network	10
Modeling Payne effect on basis of linearization of a visco-hyperelastic model	10
Atomic simulation on the effect of twin boundary angles on the mechanical properties of TiAl alloys under supersonic fine particles bombardment	10
Surface lattice Green’s functions for high-entropy alloys	10
A discrete dislocation dynamics framework for modelling plasticity in two-phase polycrystals	10
A computational building block approach towards multiscale architected materials analysis and design with application to hierarchical metal metamaterials	9
Time-scale investigation with the modified phase field crystal method	9
Molecular dynamics study of fatigue behavior of nickel single-crystal under cyclic shear deformation and hyper-gravity condition	9
Adsorption structure and properties of Ni/Fe electrodeposition interface: a DFT study	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
Discovery of magnesium-aluminum alloys by generative model and automatic differentiation approach	9
The effects of surface kink nucleation on the dislocation mobility for bcc metals: a kinetic Monte Carlo study	9
Coarse-grained modeling of crystals by the amplitude expansion of the phase-field crystal model: an overview	9
Mechanical properties of hydrogen-passivated silicon and silicon carbide nanoparticles	9
Accurate and rapid predictions with explainable graph neural networks for small high-fidelity bandgap datasets	8
Implementing a non-local lattice particle method in the open-source large-scale atomic/molecular massively parallel simulator	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
Mechanism for the induction and enhancement of inclusions on crack source and simulation analysis for hot tearing tendency of aluminum alloy	8
A hybrid approach for the efficient computation of polycrystalline yield loci with the accuracy of the crystal plasticity finite element method	7
First principles validation of energy barriers in Ni75Al25	7
A phase field crystal model for materials crystallization in the presence of nanoscale pores	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
Phase-field modeling of stored-energy-driven grain growth with intra-granular variation in dislocation density	7
Computational study of structural and electronic properties of LaMnO3 epitaxial films	7
Physics of molecular deformation mechanism in 6H-SiC	7
The effect of geometrical parameters on dimensional deviation in LPBF produced TPMS lattices: a numerical simulation based study	7
Phase field crystal simulation of gap healing at nanoscale	7
Strain-dependent transition of the relaxation dynamics in metallic glasses	7
Modeling of heterogeneous site energy distributions in precipitate nucleation	7
Atomistic to continuum scale investigations on mechanical properties of epoxy bonded fiber reinforced polymer composite systems under hygro-thermal exposures	7

Realistic grain boundaries in nanocrystalline thin films	7
Deep learning the properties of inorganic perovskites	7
A quantitative criterion for predicting solid-state disordering during biaxial, high strain rate deformation	7
A computational approach to restoration phenomena during annealing of rolled Cu-2Be: recrystallization, grain growth and abnormal grain growth	7
Cross scale numerical simulation and experimental study on hydroforming of double-layer Y-shaped tube	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
Gas atomization of Ag–28 wt.%Cu alloy: numerical simulations and experimental insights into droplet breakup and solidification	6
A model for Andreev reflection induced by d-wave superconductivity in graphene nanoribbons	6
First-principles and machine learning modeling on adsorption of atmospheric gases on two-dimensional Ruddlesden–Popper halide perovskite surface	6
Coherent to semi-coherent transition of precipitates in Van der Merwe epitaxial films	6
Molecular dynamics simulation of the effect of tool parameters on nano-cutting of polycrystalline γ-TiAl alloys	6
Structure and thermodynamics of liquid ruthenium and ruthenium-based alloys from ab initio and classical molecular dynamics with embedded atom model potentials	6
Strengthening by {110} and {112} edge dislocations in BCC high entropy alloys	6
An explicitly magnetic modified embedded atom method formalism for coupled spin dynamics and molecular dynamics	6
Modeling and simulation of anisotropic cross-linked cellulose fiber networks with an out-of-plane topography	6
3D morphology formation in a mixture of three differently averse components	6
Understanding of mechanical behavior of FeMnCoCr high entropy alloy nanowire with varying mean grain size: an atomistic approach	6
Effect of modified nano/Mg(OH)2 on the flame retardancy and mechanical properties of NBR based on molecular simulation	6
Accelerated prediction of stacking fault energy in FCC medium entropy alloys using multilayer perceptron neural networks: correlation and feature analysis	6
First-principles and machine learning investigation on A4BX6 halide perovskites	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
Integrated Phase Field -Crystal Plasticity Framework for Simulating Heat Treatment and Deformation of Single Crystal Ni-based Superalloys	6
Energy quadratization Runge–Kutta method for the modified phase field crystal equation	6
Shear behavior of SiCf/SiC interface under the thermo-chemo-mechanical influence and machine-learning-based interfacial microstructure design	6
Bridging length and time scales in predictive simulations of thermo-mechanical processes	6
Electronic and optical properties of ternary kagome Rb2Ni3S4: a density functional study	6
Data-oriented description of texture-dependent anisotropic material behavior	6
Crystal plasticity based homogenized model for lamellar colonies of near-α and α	6
Feature-based prediction of properties of cross-linked epoxy polymers by molecular dynamics and machine learning techniques	6
Some notes about simulating nanoindentation with imperfect Berkovich tip	6
Exploring the evolution mechanisms of indentation and scratching on diamond structural transformation based on molecular dynamics	6
A probabilistic-phase field model for the fracture of brittle materials	6
Focus issue on dislocation dynamics: a tribute to Ladislas Kubin	6
Mixing effect in Zr–Cu metallic liquids	5
First-principles study on the effect of point defects on the magnetic new mechanism and optical properties of the GaN:Be/Mg/Ca system	5
Investigation of the electromagnetic shielding efficiency of FeB and Fe2B: ab-initio calculations	5
The effect of vacancy defects on the interfacial thermal resistance at the GaN/diamond interfaces: molecular dynamics simulation	5
Improvement of predictive ability of self-association model to segregation of liquid Zn−Bi alloys	5
An atomistic K-test framework for general grain boundaries and triclinic single crystals	5
Improved genetic algorithm for 2D resin flow model optimization in VARTM process	5
Growth paths in polycrystalline thin films	5
Modeling and simulations of a nonlinear granular metamaterial: application to geometric phase-based mass sensing	5
Molecular dynamic simulation of the influence of vibration effects on scratching processes in Varied crystal orientations	5
Mechanical response of van der Waals and charge coupled carbon nanotubes	5
Study on interfacial leakage characteristics of rubber sealing under temperature cycle conditions in PEM fuel cell	5
Modeling CDRX and MDRX during hot forming of zircaloy-4	5
Molecular dynamics simulations of high-energy radiation damage in hcp-titanium considering electronic effects	5
A multi-component phase-field model for T1 precipitates in Al–Cu–Li alloys	5
Statistics of internal stress fluctuations in dislocated crystals and relevance to density-based dislocation dynamics models	5
3D phase-field simulations to machine-learn 3D information from 2D micrographs	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
A numerical investigation of power loss in a thickness-mode piezoelectric transducer	5
Opto-electrical model of a single-junction photovoltaic cell using Monte Carlo methods	4
Optimal design of experiments in the context of machine-learning inter-atomic potentials: improving the efficiency and transferability of kernel based methods	4
Effect of Ni content and crystallographic orientation on mechanical properties of single-crystal (CoCr)100-x Ni x	4
Supervised machine learning with finite element residual stress prediction in a laser peened (Ti-6Al-7Nb) titanium alloy for medical applications	4
Numerical simulation and performance analysis of SiGe-based p–i–n solar cells	4
3D finite element simulation of scratch testing to quantify experimental failure mechanisms of a thin film	4
Properties of radiation-induced point defects in austenitic steels: a molecular dynamics study	4
Machine learning-assisted modelling of stress concentration factor of unidirectional fiber composites for predicting their tensile strength	4
Phase stability and precipitation modeling in neutron irradiated Zr–2% Nb alloy	4
Mechanical behavior of supersonic fine particle bombardment single crystal γ-TiAl alloys based on atomistic simulation: effects of velocity and crystal plane	4
Designing architectured ceramics for transient thermal applications using finite element and deep learning	4
Response of Mg2X (X = Si, Ge and Sn) compounds to extreme uniaxial compression: first-principles calculations	4
Unravelling the effect of fission gases on the thermal transport and high-temperature structural stability of UO2 using atomistic simulations	4
Multi-physics modeling of grain growth during solidification in electron beam additive manufacturing of Inconel 718	4
Deflection and stress analysis of glass-banana hybrid composite using HSDT based FEM and experimental method	4
Application of deep learning for identification of grain boundaries in atomistic simulation data	4
Exploring the electronic, magnetic and thermoelectric properties of TbPtBi half-Heusler: DFT study	4
High entropy alloy strengthening modelling	4
Genetic algorithm optimization of langevin thermostat and thermal properties of graphene-aluminum nanocomposites: a molecular dynamics	4
Prediction of inter-granular crack initiation susceptibility in post irradiated grade 300 steels	4
Fatigue life prediction of the additively manufactured specimen	4
Simulation of taper heating and variable pressing rate to improve extrusion performance for high-strength aluminum alloys	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
Buckling instability and compressive deformation of Ni-Co-Cr medium-entropy alloy nanotubes	4
An assessment of statistical models of competitive growth during transient Ostwald ripening in turbine disc nickel-based superalloys	4
An ICME framework for short fiber reinforced ceramic matrix composites via direct ink writing	4

Grand-potential phase field simulations of droplet growth and sedimentation in a two-phase ternary fluid	4
Strengthening of edge prism dislocations in Mg–Zn by cross-core diffusion	4
A multi-scale crystal-plasticity finite-element framework coupled with efficient and minimalist continuum dislocation dynamics	4
Mobility of nano-sized	4
Molecular dynamics simulation of the effect of shock velocity on microstructure and mechanical properties of laser shock peening of polycrystalline γ-TiAl	4
An integrated XFEM modeling with experimental measurements for optimizing thermal conductivity in carbon nanotube reinforced polyethylene	4
Molecular dynamics simulations into rolling scraping of nickel-copper bilayer film	4
Structural phase-field crystal model for Lennard–Jones pair interaction potential	4
Elasticity versus phase field driven motion in the phase field crystal model	4
Detection of dislocation motion in atomistic simulations of nanocrystalline materials	4
Crystal plasticity based constitutive model for deformation in metastable β titanium alloys	4
Dislocation evolution during additive manufacturing of tungsten	3
Modeling of microscale internal stresses in additively manufactured stainless steel	3
Elastic anisotropy and its temperature dependence for cubic crystals revealed by 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
From electron tomography of dislocations to field dislocation mechanics: application to olivine	3
Molecular dynamics study on the influence of strain rate, temperature, and defect density on the mechanical properties of Nb2C MXene	3
Accurate distances measures and machine learning of the texture-property relation for crystallographic textures represented by one-point statistics	3
Combining simulation and experimental data via surrogate modelling of continuum dislocation dynamics simulations	3
TCAD simulation of germanium-based heterostructure solar cell employing molybdenum oxide as a hole-selective layer	3
Numerical analysis of plastic behavior anisotropy of additively manufactured IN939 superalloy subjected to cyclic loading at high temperatures	3
A phase field model to simulate crack initiation from pitting site in isotropic and anisotropic elastoplastic material	3
Molecular dynamics analysis of the low-temperature shock behavior of the CoCrFeMnNi high-entropy alloy	3
Revealing the influence of carbon on shear-coupled grain boundary migrationin α -iron via molecular dynamics simulations	3
Optimization of femtosecond laser processing parameters of SiC using ANN-NSGA-II	3
Multi-physics simulation of mechano-electrochemical bidirectional coupling interaction of galvanic corrosion between Al alloy and 316L SS	3
First-principles study of work functions and micro-galvanic corrosion between Mg and Mg–Dy intermetallics	3
Long-term sealing performance evaluation and service life prediction of O-rings under thermal–mechanical coupling conditions	3
Temperature-dependent enthalpy and entropy stabilization of solid solution phases in non-equiatomic CoCrFeNiTi high entropy alloys: computational phase diagrams and thermodynamics	3
Creep damage analysis of a thick-walled spherical vessel under unexpected severe thermal conditions	3
Monte Carlo-Discrete Dislocation Dynamics: a technique for studying the formation and evolution of dislocation structures	3
Dislocation nucleation mechanisms during nanoindentation of concentrated FeNiCr alloys: unveiling the effects of Cr through molecular simulations	3
Simulating the replication and entanglement of semi-rigid polymers in nano-injection moulding	3
Crystallization kinetics, microstructure evolution, and mechanical responses of Cr-Co alloys	3
Dislocation bow-out pair-mediated migration of boundaries in a TiAl alloy	3
A DFT study on structural, electronic, and optical properties of cubic perovskite semiconductors InXF3 (X = Be and Ca) for optoelectronic applications	3
A multiscale constitutive model for metal forming of dual phase titanium alloys by incorporating inherent deformation and failure mechanisms	3
Modeling galvanic corrosion of 316L/40Cr and Ni–P coated 42CrMo alloys in downhole produced water corrosion environment	3
Dielectric metal/metal oxide nanocomposites: modeling response properties at multiple scales	3
Synchronized molecular dynamics simulation using LAMMPS: application to pressure-driven flows of polymer melts	3
Modeling of β-Ga2O3 based double gate drain extended junction less FET and its parameter extraction methodology	3
Numerical simulation of microstructure evolution of high-purity tantalum during rolling and annealing	3
Efficient determination and evaluation of steady-state thermal–mechanical variables generated by wire arc additive manufacturing and high pressure rolling	3
Mechanics of AlCuNiTi alloy orthogonal micro-cutting	3
Chemo-mechanical benchmark for phase-field approaches	3
Bayesian optimization of 7-component (AlVCrFeCoNiMo) single crystal alloy’s compositional space to optimize elasto-plastic properties from molecular dynamics simulations	3
Multiscale modeling of extrinsic self healing GFRP materials	3
Impact of a strong temperature gradient on grain growth in films	3
Effect of repetitive nano-cutting tool parameters on surface quality and subsurface damage of γ-TiAl alloy	3
Machining mechanism of CoCrFeNiAlX high entropy alloys via ultrasonic elliptical vibration cutting	3
MD assessment of irradiation resistance of FeMnNiCr under successive bombardment	3
A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case	3
Effects of surface elasticity and surface viscoelasticity on liquid inclusions in solid materials	3
Synergetic effect of Si addition on mechanical properties in face-centered-cubic high entropy alloys: a first-principles study	3
Characterizing tensile strength of fiber metal laminates	3
Mechanical and thermodynamic properties of γ-TiAl using first-principles calculations	3
Object kinetic Monte Carlo modelling of irradiation microstructures with elastic interactions	3
Triple junction benchmark for multiphase-field models combining capillary and bulk driving forces	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
Microstructure property classification of nickel-based superalloys using deep learning	3
A Thermodynamics-Constrained Neural Network with Mechanical Encoding for Nonlinear Viscoelastic Modelling from Sparse Data	2
Comment on ‘Composition-based aluminum alloy selection using an artificial neural network’	2
Severe deformation-induced microstructural heterogeneities in Cu 64 Zr 36 metallic glass	2
Energetic contributions to deformation twinning in magnesium	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
Roadmap on electronic structure codes in the exascale era	2
Insights into the effect of growth on the Ziff–Gulari–Barshad model and the film properties	2
Mechanical-electric-magnetic-thermal coupled enriched finite element method for magneto-electro-elastic structures	2
A high-throughput statistical homogenization technique to convert realistic microstructures into idealized periodic unit cells	2
On-lattice kinetic Monte Carlo approaches for modeling molecular anisotropy in resveratrol crystallization	2
On the primary silicon precipitation during the eutectic solidification of Al–Si alloys	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
Crack configuration influence on fracture behavior and stress shielding: insights from molecular dynamics simulations	2
Atomic thermal fluctuation reduction method for robust local lattice structure identification in finite-temperature molecular dynamics	2
Analyzing the effect of chirality and defects on mechanical properties of carbon nanotube reinforced polycarbonate composites using molecular dynamics	2
Benchmarking machine learning strategies for phase-field problems	2
An efficient algorithm of dislocation-precipitate interactions for single crystal nickel-based superalloys within discrete dislocation dynamics and its application	2
Modeling martensitic transformation temperatures in Zirconia–Ceria solid solutions using machine learning interatomic potentials	2
Numerical simulation of linear reciprocating wear mechanism of hybrid aluminum metal matrix composite using finite element method	2
Interface stabilization and propagation in phase field models of solidification: resolving the issue of large driving forces	2
Polycrystal plasticity with grain boundary evolution: a numerically efficient dislocation-based diffuse-interface model	2
Influence of cooling rate on microstructure and defect evolution in GaAs during solidification	2
Numerical analysis of damage mechanisms for 3D-printed sandwich structures using a meshless method	2
A robust machine learned interatomic potential for Nb: collision cascade simulations with accurate non-equilibrium properties	2
Molecular dynamics study of phonon thermal transport in borophene with random vacancy defects	2
Numerical analysis and parametric optimization of multi-absorber layer all-inorganic perovskite solar cells employing double perovskites	2
Role of carbon on the hydrogen embrittlement of ∑	2
A machine learning framework for the prediction of grain boundary segregation in chemically complex environments	2
Atomistic simulation and interatomic potential comparison in α -Al 2 O 3	2
An affine formulation of eigenstrain-based homogenization method and its application to polycrystal plasticity	2
Study on the warm air bending of NM400TP wear-resistant steel sheets heated by online floating contact heating module	2
Numerical simulation of solar cell performance with copper-based layered perovskite using SCAPS-1D software	2
A shear modified GTN model based on stress degradation method for predicting ductile fracture	2
Atomic simulation for the effect of nano-cutting parameters on the 3D surface morphology of polycrystalline γ-TiAl alloy	2