Modelling and Simulation in Materials Science and Engineering

Article	Citations
FFT based approaches in micromechanics: fundamentals, methods and applications	41
Computer simulation of microstructure development in powder-bed additive manufacturing with crystallographic texture	41
Mobility of dislocations in FeNiCrCoCu high entropy alloys	26
Roadmap on electronic structure codes in the exascale era	24
Study on the atomic removal behavior and damage formation mechanism of nano cutting copper–nickel alloy with diamond tool	22
Electronic origin of grain boundary segregation of Al, Si, P, and S in bcc-Fe: combined analysis of ab initio local energy and crystal orbital Hamilton population	21
Parallel simulation via SPPARKS of on-lattice kinetic and Metropolis Monte Carlo models for materials processing	19
Numerical investigation of eco-friendly MASnI3 perovskite-based solar cell: effect of defect density and hole transport layer	19
Coupling crystal plasticity and stochastic cluster dynamics models of irradiation damage in tungsten	17
Coarse-grained modeling of crystals by the amplitude expansion of the phase-field crystal model: an overview	17
Computational compound screening of biomolecules and soft materials by molecular simulations	17
Solidification dynamics in metal additive manufacturing: analysis of model assumptions *	16
Estimation of solid-state sintering and material parameters using phase-field modeling and ensemble four-dimensional variational method	16
Molecular modeling of Ti-6Al-4V alloy shot peening: the effects of diameter and velocity of shot particles and force field on mechanical properties and residual stress	16
Capturing shrinkage and neck growth with phase field simulations of the solid state sintering	15
Numerical modeling of the magnetic response of interacting superparamagnetic particles to an ac field with arbitrary amplitude	14
Molecular dynamics simulations of screw dislocation mobility in bcc Nb	14
Mesoscale strain and damage sensing in nanocomposite bonded energetic materials under low velocity impact with frictional heating via peridynamics	14
Effectiveness of smearing and tetrahedron methods: best practices in DFT codes	14
A computational building block approach towards multiscale architected materials analysis and design with application to hierarchical metal metamaterials	14
Crystal plasticity modeling of non-Schmid yield behavior: from Ni3Al single crystals to Ni-based superalloys	14
Investigating the naturally occurring forms of TiO2 on electronic and optical properties using OLCAO-MGGA-TBO9: a hybrid DFT study	13
A generalizable machine learning potential of Ag–Au nanoalloys and its application to surface reconstruction, segregation and diffusion	13
A level set approach to simulate grain growth with an evolving population of second phase particles	12
Phase-field simulation of crack propagation in quasi-brittle materials: COMSOL implementation and parameter sensitivity analysis	12

Modeling of microscale internal stresses in additively manufactured stainless steel	12
Crystal–melt coexistence in fcc and bcc metals: a molecular-dynamics study of kinetic coefficients	11
Hydrodynamic phase field crystal approach to interfaces, dislocations, and multi-grain networks	11
A modified embedded-atom method interatomic potential for bismuth	11
Synergetic effect of Si addition on mechanical properties in face-centered-cubic high entropy alloys: a first-principles study	11
Anisotropic strength behavior of single-crystal TATB	11
Automated image analysis for quantification of materials microstructure evolution	11
Automated assessment of a kinetic database for fcc Co–Cr–Fe–Mn–Ni high entropy alloys	11
Evaluation of grain boundary energy, structure and stiffness from phase field crystal simulations	10
Stepwise modelling method for post necking characterisation of anisotropic sheet metal	10
Atomic level simulations of the phase stability and stacking fault energy of FeCoCrMnSi high entropy alloy	10
Designing hexagonal close packed high entropy alloys using machine learning	10
Design of Menger sponge fractal structural NiTi as bone implants	10
Molecular insights into shock responses of amorphous polyethylene	10
Coarse-grained molecular dynamics simulation of cis-1,4-polyisoprene with silica nanoparticles under extreme uniaxial tension	9
A continuous dynamic recrystallization constitutive model combined with grain fragmentation and subgrain rotation for aluminum alloy 2219 under hot deformation	9
Computational study of crystal defect formation in Mo by a machine learning molecular dynamics potential	9
Dislocation nucleation mechanisms during nanoindentation of concentrated FeNiCr alloys: unveiling the effects of Cr through molecular simulations	9
A hybrid approach for the efficient computation of polycrystalline yield loci with the accuracy of the crystal plasticity finite element method	9
Ultrafast laser matter interactions: modeling approaches, challenges, and prospects	9
High entropy alloy strengthening modelling	9
Derivation and analysis of a phase field crystal model for a mixture of active and passive particles	8
Realization of controllable multifunctionality by interfacial engineering: the case of silicene/hBN van der Waals heterostructure	8
Effect of loading orientation on plasticity in nano-laminated CoNiCrFeMn dual-phase high-entropy alloy: a molecular dynamics study	8
Time-scale investigation with the modified phase field crystal method	8
Prediction of static strength properties of carbon fiber-reinforced composite using artificial neural network	8
Atomistic simulation and interatomic potential comparison in α-Al2O3: lattice, surface and extended-defects properties	8
Insights into the hydrogen-bond cross-linking effects of small multiamine molecules on physical and mechanical properties of poly(vinly alcohol) by molecular dynamics simulations	8
Strain hardening in molecular crystal cyclotetramethylene-tetranitramine (β-HMX): a theoretical evaluation	8
Atomistic modeling of radiation damage in crystalline materials	8
Shock response and defect evolution of copper single crystals at room and elevated temperatures	7
A computational framework for modeling and simulating vibrational mode dynamics	7
Data-mining of dislocation microstructures: concepts for coarse-graining of internal energies	7
Dislocation precipitate bypass through elastically mismatched precipitates	7
Developing a multilateral-based neural network model for engineering of high entropy amorphous alloys	6
Defect, temperature, and strain effects on lattice heat conductivity of egg-tray graphene	6
Segregation of hydrogen and vacancies at the Σ5(210)[001] symmetric tilt grain boundary in Ni and influence on cohesion	6
Formation and dissociation of shear-induced high-energy dislocations: insight from molecular dynamics simulations	6
A variational fast Fourier transform method for phase-transforming materials	6
Boundary plane-oriented grain boundary model generation	6
A new framework for the assessment of model probabilities of the different crystal plasticity models for lamellar grains in α+β Titanium alloys	6
Machining mechanism of polycrystalline nickel-based alloy under ultrasonic elliptical vibration-assisted cutting	6
Molecular dynamics analysis of the low-temperature shock behavior of the CoCrFeMnNi high-entropy alloy	6
Impact of a strong temperature gradient on grain growth in films	6
Dislocation evolution during additive manufacturing of tungsten	6
Molecular dynamics simulations of phospholipid bilayer mechanoporation under different strain states—a comparison between GROMACS and LAMMPS	6
Influence of transition group elements on the stability of the γ″-phase in nickelbase alloys	6
Explicit temperature coupling in phase-field crystal models of solidification	6
Effect of tortuosity, porosity, and particle size on phase-separation dynamics of ellipsoid-like particles of porous electrodes: Cahn–Hilliard-type phase-field simulations	6
A phase field model to simulate crack initiation from pitting site in isotropic and anisotropic elastoplastic material	6

The impact of heterogeneous microstructural features on crystal plasticity modeling of plastic anisotropy	6
Free energy calculation of crystalline solids using normalizing flows	6
Efficient determination and evaluation of steady-state thermal–mechanical variables generated by wire arc additive manufacturing and high pressure rolling	6
Interfacial dislocation network in precipitation strengthened alloys during creep: a discrete dislocation dynamics (DDD) study in three dimensions	6
Buckling instability and compressive deformation of Ni-Co-Cr medium-entropy alloy nanotubes	6
Prediction of various defects and material flow behavior during dissimilar FSW of DH36 shipbuilding steel and marine grade AA5083 using FE-based CEL approach	6
Deep learning the properties of inorganic perovskites	5
Dynamic model for an ensemble of interacting irradiation-induced defects in a macroscopic sample	5
Wrinkles-assisted nanocrystalline formation and mechanical properties of wrinkled graphene/aluminum matrix composites	5
Composition-based aluminum alloy selection using an artificial neural network	5
Surface energies and relaxation of NiCoCr and NiFeX (X = Cu, Co or Cr) equiatomic multiprincipal element alloys from first principles calculations	5
Interaction between impurity elements (C, N and O) and hydrogen in hcp-Zr: a first-principles study	5
Investigation on edge defect characteristics and electronic transport characteristics of graphene nano cutting	5
Enhancing mechanical performance of Al0.3CoCrFeNi HEA films through graphene coating: insights from nanoindentation and dislocation mechanism analysis	5
Atomic simulation for the effect of nano-cutting parameters on the 3D surface morphology of polycrystalline γ-TiAl alloy	5
Mechanical characteristics of Ni50Co50/Ni substrate during indentation by molecular dynamics	5
Micromechanical finite element analysis of effect of multilayer interphase on crack propagation in SiC/SiC composites	5
Effect of void in deformation and damage mechanism of single crystal copper: a molecular dynamics study	5
Deformation mechanism of copper reinforced by three-dimensional graphene under torsion and tension	5
Modelling the interactions and diffusion of NO in amorphous SiO2	5
Modeling and simulations of a nonlinear granular metamaterial: application to geometric phase-based mass sensing	5
Tuning critical resolved shear stress ratios for bcc-titanium Ti21S via an automated data analysis approach	5
Numerical investigation of the effect of rate-sensitivity, non-octahedral slip and grain shape on texture evolution during hot rolling of aluminum alloys	5
Sintering of alumina nanoparticles: comparison of interatomic potentials, molecular dynamics simulations, and data analysis	5
Energy quadratization Runge–Kutta method for the modified phase field crystal equation	5
On the primary silicon precipitation during the eutectic solidification of Al–Si alloys	5
Generalizing the Gurson model using symbolic regression and transfer learning to relax inherent assumptions	5
Nanoindentation in cyclotetramethylene tetranitramine (β-HMX) single crystals: the effect of pressure-sensitivity	5
Fatigue life prediction of the additively manufactured specimen	5
Modeling and numerical investigation of mechanical twinning in β-HMX crystals subjected to shock loading	5
Simulating intergranular hydrogen enhanced decohesion in aluminium using density functional theory	5
3D phase-field simulations to machine-learn 3D information from 2D micrographs	5
Computational analysis of the evolution of the brittle-to-ductile transition of tungsten under fusion conditions	5
Simulation of solidified β grain for Ti–6Al–4V during wire laser additive manufacturing by three-dimensional cellular automaton method	5
Thermal diffusion behavior of Fe/Cu/Ni multilayer coatings: a molecular dynamics study	5
A novel 3D anisotropic Voronoi microstructure generator with an advanced spatial discretization scheme	5
Physics of molecular deformation mechanism in 6H-SiC	4
A first principles investigation of ternary and quaternary II–VI zincblende semiconductor alloys	4
A first-principles and machine learning combined method to investigate the interfacial friction between corrugated graphene	4
A quantitative criterion for predicting solid-state disordering during biaxial, high strain rate deformation	4
On the effects of strain gradients on spinodal decomposition	4
A molecular dynamics study on the local mobility of cis-polyisoprene within the mixed glassy/rubbery states induced by graphene planes	4
First-principles calculation of atomic structure, stability and electronic structure of TaB2/SiC interface	4
Magnetic APFC modeling and the influence of magneto-structural interactions on grain shrinkage	4
Data-oriented description of texture-dependent anisotropic material behavior	4
Severe deformation-induced microstructural heterogeneities in Cu64Zr36 metallic glass	4
Phase-field modeling of nanostructural evolution in physical vapor deposited phase-separating ternary alloy films	4
Phase field simulation of the void destabilization and splitting processes in interconnects under electromigration induced surface diffusion	4
Performance evaluation of peanut-shaped tubular auxetics with enhanced stiffness: a finite element study	4
Slip band formation in low and high solute aluminum: a combined experimental and modeling study	4
A systematic investigation on quaternary NbTiZr-based refractory high entropy alloys using empirical parameters and first principles calculations	4
Deep neural networks based predictive-generative framework with data augmentation for designing composite materials	4
Development of 2NN MEAM potential for Fe–Al and atomistic investigation of surface and interface properties of the inhibition layer in galvanized Fe	4
Entropy of kink pair formation on screw dislocations: an accelerated molecular dynamics study	4
Mechanics of AlCuNiTi alloy orthogonal micro-cutting	4
Study on interfacial leakage characteristics of rubber sealing under temperature cycle conditions in PEM fuel cell	4
First-principles and machine learning modeling on adsorption of atmospheric gases on two-dimensional Ruddlesden–Popper halide perovskite surface	4
Polycrystal plasticity with grain boundary evolution: a numerically efficient dislocation-based diffuse-interface model	4
Setting the stage for materials simulation using acoustic metamaterials digital quantum analogue computing platforms	4
Implementing a non-local lattice particle method in the open-source large-scale atomic/molecular massively parallel simulator	4
Elasticity versus phase field driven motion in the phase field crystal model	4
Impact of local chemical ordering on deformation mechanisms in single-crystalline CuNiCoFe high-entropy alloys: a molecular dynamics study	4
Molecular dynamics study of fatigue behavior of nickel single-crystal under cyclic shear deformation and hyper-gravity condition	4
Focusing the latent heat release in 3D phase field simulations of dendritic crystal growth	4
Monte Carlo-Discrete Dislocation Dynamics: a technique for studying the formation and evolution of dislocation structures	4
A shear modified GTN model based on stress degradation method for predicting ductile fracture	4
Phase-field simulation of Cu enriched nanoparticles with variation of defects migration energy under neutron irradiation	4
Simulation of pit interactions of multi-pit corrosion under an anticorrosive coating with a three-dimensional cellular automata model	4
Investigating the electronic structure, elastic, magnetic, and thermoelectric nature of NiV X Sc1−X Sb quaternary half-Heusler all	3
Large out-of-plane piezoelectric response of wurtzite InN under biaxial strain	3
Size effects in stress propagation and dynamics of dislocations: Fe–Ni–Cr steel	3
A new front-tracking Lagrangian model for the modeling of dynamic and post-dynamic recrystallization	3
Solidification and grain formation in alloys: a 2D application of the grand-potential-based phase-field approach	3
Computational study of first-row transition metals in monodoped 4H-SiC	3
Analysis of the flexible boundary condition method	3
Development and industrial application of integrated computational materials engineering	3
A data-driven approach to approximate the correlation functions in cluster variation method	3
Key role of interaction between dislocations and hydrogen-vacancy complexes in hydrogen embrittlement of aluminum: discrete dislocation plasticity analysis	3
Effect of Ni content and crystallographic orientation on mechanical properties of single-crystal (CoCr)100-x Ni x medium-entropy	3
Accelerated prediction of stacking fault energy in FCC medium entropy alloys using multilayer perceptron neural networks: correlation and feature analysis	3

Modification of the Johnson–Cook model for metal at a wide range of strain rates and application in the dynamic response of honeycomb panels	3
Can an amorphous alloy crystallize into a high entropy alloy?	3
An assessment of statistical models of competitive growth during transient Ostwald ripening in turbine disc nickel-based superalloys	3
First-principle study of the effect of point defects on the activity, carrier lifetime, and photocatalytic performance of ZnO:(S/Se/Te) system	3
Investigation of transient mass transport induced deformation of PEGDA hydrogel in photocurable solution	3
Multi-physics modeling of grain growth during solidification in electron beam additive manufacturing of Inconel 718	3
Theoretical study of the critical dynamic behaviors for pore collapse in explosive	3
The effect of cell-size, cross-linking ratio, and force fields on the determination of properties of epoxy crosslinked by heuristic protocol	3
Discrete element method to simulate interface delamination and fracture of plasma-sprayed thermal barrier coatings	3
Study of nanoindentation behavior of NiCrCoAl medium entropy alloys under indentation process using molecular dynamics	3
Insights into the effect of growth on the Ziff–Gulari–Barshad model and the film properties	3
Research on the relationship between time-dependent strains and delamination of plastic packaged devices at polymer/copper interface under thermal-hygro environments	3
Thermodynamic dislocation theory: application to bcc-crystals	3
Uncovering the mechanism of dynamics in metallic glass-forming liquids based on local symmetry entropy	3
A particle debonding model considering interface nanoscale damage effect	3
Damage development during the strain induced phase transformation of austenitic stainless steels at low temperatures	3
Phase-field simulation of radiation-induced phase transition in binary alloys	3
Analyzing effects of temperature gradient and scan rate on metal additive manufacturing microstructure by using phase field-finite element method	3
Multi-component delocalized nonlinear vibrational modes in nickel	3
An improved grand-potential phase-field model of solid-state sintering for many particles	3
Effect of hydrostatic pressure on the kinetics of alpha–omega phase transformation in zirconium	3
An irregular lattice spring model: uniform elasticity, grid refinement and isotropic crack propagation	3
A multiscale constitutive model for metal forming of dual phase titanium alloys by incorporating inherent deformation and failure mechanisms	3
Monte Carlo study of Cu precipitation in bcc-Fe: temperature-dependent cluster expansion versus local chemical environment potentials	3
Microstructure property classification of nickel-based superalloys using deep learning	3
Aspects on numerical integration of dislocation surface traction fields for discrete dislocation dynamics FEM coupling: the case of emerging dislocations	3
Numerical analysis of damage mechanisms for 3D-printed sandwich structures using a meshless method	3
Band structures of RE2O3:Eu (RE = Lu, Y, Sc) from perspective of spin-polarized quasi-particle approximation	3
Molecular dynamics simulation for interfacial properties of carbon nanotube reinforced aluminum composites	3
Comparison of SIA defect morphologies from different interatomic potentials for collision cascades in W	3
Atomic configurations and energies of Mg symmetric tilt grain boundaries: ab initio local analysis	3
Numerical simulation of linear reciprocating wear mechanism of hybrid aluminum metal matrix composite using finite element method	2
An EAM potential for α-brass copper–zinc alloys: application to plasticity and fracture	2
Mechanical properties and deformation behavior of the magnesium crystal with nano-cracks	2
Physics-based optimization of Landau parameters for ferroelectrics: application to BZT–50BCT	2
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)	2
Effect of modified nano/Mg(OH)2 on the flame retardancy and mechanical properties of NBR based on molecular simulation	2
Modeling evolution of composition patterns in a binary surface alloy	2
Synergistic effect of multi-element co-segregation on mechanical properties of Mg 101ˉ2 twin grain boundary	2
Object kinetic Monte Carlo modelling of irradiation microstructures with elastic interactions	2
Designing architectured ceramics for transient thermal applications using finite element and deep learning	2
Defect formation mechanisms in metal nanowire under cyclic loading: a molecular dynamics study	2
Machine learning-assisted modelling of stress concentration factor of unidirectional fiber composites for predicting their tensile strength	2
Dislocation transport using a time-explicit Runge–Kutta discontinuous Galerkin finite element approach	2
Molecular dynamics simulations of tensile mechanical properties and microstructures of Al-4.5Cu alloy: the role of temperature and strain rate	2
Characterization of structure evolution of Ti–O clusters in molten iron	2
Molecular dynamics simulation of the behavior of titanium under high-speed deformation	2
Molecular dynamic simulation of the influence of vibration effects on scratching processes in Varied crystal orientations	2
Effect of interface and matrix strength on transverse tensile strength of unidirectional CFRP composite	2
Enforcing local equilibrium of point defects near sinks in object kinetic Monte Carlo simulations	2
Phase-field modeling of stored-energy-driven grain growth with intra-granular variation in dislocation density	2
Electrostatic treatment of charged interfaces in classical atomistic simulations	2
Reaction mechanism of core–shell Al@SiO2 nanoparticles from molecular dynamics simulations	2
A comparative study on atomic transport properties of liquid less-simple metals	2
Numerical simulation of solar cell performance with copper-based layered perovskite using SCAPS-1D software	2
Microstructure evolution in 439 stainless steels under tensile: phase field simulation and experiment	2
Characterization of mechanical equivalent properties for node enhanced graded lattice structure	2
Atomistic to continuum scale investigations on mechanical properties of epoxy bonded fiber reinforced polymer composite systems under hygro-thermal exposures	2
Exploring the evolution mechanisms of indentation and scratching on diamond structural transformation based on molecular dynamics	2
Monomeric-to-pentameric aggregation of molecular Cs4PbBr6 halide perovskite: a first-principles investigation	2
Identification of texture characteristics for improved creep behavior of a L-PBF fabricated IN738 alloy through micromechanical simulations	2
First-principles investigation of a-line Shockley partial dislocations in wurtzite GaN: core reconstruction and electronic structure	2
Optimizing the friction behavior of medium entropy alloy via controllable coherent nanoprecipitation	2
Evaluating the influence of deformation variables on dynamic recrystallization behavior using a crystal plasticity model	2
Statistics of internal stress fluctuations in dislocated crystals and relevance to density-based dislocation dynamics models	2
Crystal plasticity based homogenized model for lamellar colonies of near-α and α+β titanium alloys	2
A molecular dynamics study of the effects of velocity and diameter on the impact behavior of zinc oxide nanoparticles	2
Crystallization kinetics, microstructure evolution, and mechanical responses of Cr-Co alloys	2
A 2D model for prediction of nanoparticle distribution and microstructure evolution during solidification of metal matrix nanocomposites	2
MEAM interatomic potentials of Ni, Re, and Ni–Re alloys for atomistic fracture simulations	2
Atomic simulation of the effect of supersonic fine particle bombardment process parameters on the mechanical properties of polycrystalline γ-TiAl alloy	2
Phase stability and precipitation modeling in neutron irradiated Zr–2% Nb alloy	2
Non-self-similar grain growth by zero-temperature Potts model	2
Analyzing the effect of chirality and defects on mechanical properties of carbon nanotube reinforced polycarbonate composites using molecular dynamics	2
Field variable diffusion cellular automaton model for dendritic growth with multifold symmetry for the solidification of alloys	2
Reaction–drift–diffusion models from master equations: application to material defects	2
Modeling of heterogeneous site energy distributions in precipitate nucleation	2
A ReaxFF potential for Al–ZnO systems	2
Roadmap on data-centric materials science	2
Evaluating the applicability of classical and neural network interatomic potentials for modeling body centered cubic polymorph of magnesium	2
An integrated XFEM modeling with experimental measurements for optimizing thermal conductivity in carbon nanotube reinforced polyethylene	2
Parallelization of an efficient 2D-Lagrangian model for massive multi-domain simulations.	2
Prediction of damage mechanisms of cross-ply composite materials using novel non-linear multiscale methodologies	2
Structural and mechanical properties of NiTiAg shape memory alloys: ab-initio study	2
Numerical simulation of microstructure evolution of high-purity tantalum during rolling and annealing	2
Exploring the effects of temperature on the mechanical properties of high-entropy alloy (CoCrFeNiAl0.1) based on molecular dynamics simulation	2
Investigating the influence of topology on elastic properties in spinodal microstructures	1
Development of data-driven spd tight-binding models of Fe—parameterisation based on QSGW and DFT calculations including information about higher-order elastic constants	1
Multi-scale simulation of the dendrite growth during selective laser melting of rare earth magnesium alloy	1
Influence of cooling rate on microstructure and defect evolution in GaAs during solidification	1
Multi-physics simulation of mechano-electrochemical bidirectional coupling interaction of galvanic corrosion between Al alloy and 316L SS	1
Role of diffusing interstitials on dislocation glide in refractory body centered cubic metals	1
Phase field crystal simulation of crack propagation based on a symmetry mode	1
Comparative analysis of numerical methods for constitutive modeling of shape memory alloys	1
Fastening solutions on composite structures: model and verifications of contact with friction, progressive composite damage, and ductile metal damage	1