Modelling and Simulation in Materials Science and Engineering

Article	Citations
Roadmap on multiscale materials modeling	99
Computer simulation of microstructure development in powder-bed additive manufacturing with crystallographic texture	37
Atomistic simulations of dynamics of an edge dislocation and its interaction with a void in copper: a comparative study	29
FFT based approaches in micromechanics: fundamentals, methods and applications	26
Sparse thermal data for cellular automata modeling of grain structure in additive manufacturing	22
Mobility of dislocations in FeNiCrCoCu high entropy alloys	22
Implementation of annihilation and junction reactions in vector density-based continuum dislocation dynamics	19
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	18
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	15
Effective pair potential for random fcc CoCrFeMnNi alloys	15
Computational compound screening of biomolecules and soft materials by molecular simulations	15
Anisotropic failure behavior of ordered intermetallic TiAl alloys under pure mode-I loading	14
A numerical study of the influence of crystal plasticity modeling parameters on the plastic anisotropy of rolled aluminum sheet	14
Solidification dynamics in metal additive manufacturing: analysis of model assumptions *	13
Coarse-grained modeling of crystals by the amplitude expansion of the phase-field crystal model: an overview	13
Coupling crystal plasticity and stochastic cluster dynamics models of irradiation damage in tungsten	13
Mesoscale strain and damage sensing in nanocomposite bonded energetic materials under low velocity impact with frictional heating via peridynamics	13
Crystal plasticity modeling of non-Schmid yield behavior: from Ni3Al single crystals to Ni-based superalloys	12
Capturing shrinkage and neck growth with phase field simulations of the solid state sintering	12
Investigating the naturally occurring forms of TiO2 on electronic and optical properties using OLCAO-MGGA-TBO9: a hybrid DFT study	11
Molecular dynamics simulations of screw dislocation mobility in bcc Nb	11
Automated image analysis for quantification of materials microstructure evolution	10
A computational building block approach towards multiscale architected materials analysis and design with application to hierarchical metal metamaterials	10
Automated assessment of a kinetic database for fcc Co–Cr–Fe–Mn–Ni high entropy alloys	10
Estimation of solid-state sintering and material parameters using phase-field modeling and ensemble four-dimensional variational method	10

A level set approach to simulate grain growth with an evolving population of second phase particles	10
Parallel simulation via SPPARKS of on-lattice kinetic and Metropolis Monte Carlo models for materials processing	10
Numerical modeling of the magnetic response of interacting superparamagnetic particles to an ac field with arbitrary amplitude	10
Data-driven exploration and continuum modeling of dislocation networks	10
α ↔ γ phase transformation in iron: comparative study of the influence of the interatomic interaction potential	9
Crystal–melt coexistence in fcc and bcc metals: a molecular-dynamics study of kinetic coefficients	9
Atomic level simulations of the phase stability and stacking fault energy of FeCoCrMnSi high entropy alloy	9
Design of Menger sponge fractal structural NiTi as bone implants	9
Stepwise modelling method for post necking characterisation of anisotropic sheet metal	9
Computational study of crystal defect formation in Mo by a machine learning molecular dynamics potential	9
Numerical investigation of eco-friendly MASnI3 perovskite-based solar cell: effect of defect density and hole transport layer	9
Molecular insights into shock responses of amorphous polyethylene	8
Synergetic effect of Si addition on mechanical properties in face-centered-cubic high entropy alloys: a first-principles study	8
Angular dependent interatomic potential for Ti–V system for molecular dynamics simulations	8
Anisotropic strength behavior of single-crystal TATB	8
Evaluation of grain boundary energy, structure and stiffness from phase field crystal simulations	8
Effectiveness of smearing and tetrahedron methods: best practices in DFT codes	8
An improved method to model dislocation self-climb	8
A generalizable machine learning potential of Ag–Au nanoalloys and its application to surface reconstruction, segregation and diffusion	8
Modeling of microscale internal stresses in additively manufactured stainless steel	8
Phase-field simulation of crack propagation in quasi-brittle materials: COMSOL implementation and parameter sensitivity analysis	8
An implementation of the phase-field model based on coupled thermomechanical finite element solvers for large-strain twinning, explicit dynamic fracture and the classical Stefan problem	8
Hydrodynamic phase field crystal approach to interfaces, dislocations, and multi-grain networks	7
High entropy alloy strengthening modelling	7
Coarse-grained molecular dynamics simulation of cis-1,4-polyisoprene with silica nanoparticles under extreme uniaxial tension	7
Atomistic modeling of radiation damage in crystalline materials	7
Grain boundary migration and Zener pinning in a nanocrystalline Cu–Ag alloy	7
A hybrid approach for the efficient computation of polycrystalline yield loci with the accuracy of the crystal plasticity finite element method	7
Sensitivity analysis of a phase field model for static recrystallization of deformed microstructures	7
Atomistic simulation and interatomic potential comparison in α-Al2O3: lattice, surface and extended-defects properties	7
New developments in the simulation of Rutherford backscattering spectrometry in channeling mode using arbitrary atom structures	7
Designing hexagonal close packed high entropy alloys using machine learning	7
A modified embedded-atom method interatomic potential for bismuth	6
Time-scale investigation with the modified phase field crystal method	6
Roadmap on electronic structure codes in the exascale era	6
Efficient determination and evaluation of steady-state thermal–mechanical variables generated by wire arc additive manufacturing and high pressure rolling	6
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	6
Investigation of partial dislocations fluctuations yields dislocation core parameters	6
Intrinsic fracture behavior of Mg–Y alloys	6
Data-mining of dislocation microstructures: concepts for coarse-graining of internal energies	6
A continuous dynamic recrystallization constitutive model combined with grain fragmentation and subgrain rotation for aluminum alloy 2219 under hot deformation	6
Dislocation precipitate bypass through elastically mismatched precipitates	6
Explicit temperature coupling in phase-field crystal models of solidification	6
Developing a multilateral-based neural network model for engineering of high entropy amorphous alloys	6
A variational fast Fourier transform method for phase-transforming materials	6
Influence of transition group elements on the stability of the γ″-phase in nickelbase alloys	6
A new framework for the assessment of model probabilities of the different crystal plasticity models for lamellar grains in α+β Titanium alloys	5
Computational analysis of the evolution of the brittle-to-ductile transition of tungsten under fusion conditions	5
Dislocation nucleation mechanisms during nanoindentation of concentrated FeNiCr alloys: unveiling the effects of Cr through molecular simulations	5
A novel 3D anisotropic Voronoi microstructure generator with an advanced spatial discretization scheme	5

A Monte Carlo approach to simulate dendritic microstructures during binary alloy solidification	5
Effect of void in deformation and damage mechanism of single crystal copper: a molecular dynamics study	5
Effect of tortuosity, porosity, and particle size on phase-separation dynamics of ellipsoid-like particles of porous electrodes: Cahn–Hilliard-type phase-field simulations	5
Segregation of hydrogen and vacancies at the Σ5(210)[001] symmetric tilt grain boundary in Ni and influence on cohesion	5
Interfacial dislocation network in precipitation strengthened alloys during creep: a discrete dislocation dynamics (DDD) study in three dimensions	5
Micromechanical finite element analysis of effect of multilayer interphase on crack propagation in SiC/SiC composites	5
A model and simulation of lattice vibrations in a superabundant vacancy phase of palladium–deuterium	5
Shock response and defect evolution of copper single crystals at room and elevated temperatures	5
Defect, temperature, and strain effects on lattice heat conductivity of egg-tray graphene	5
Boundary plane-oriented grain boundary model generation	5
Numerical microstructure model of NiTi wire reconstructed from 3D-XRD data	5
Dynamic model for an ensemble of interacting irradiation-induced defects in a macroscopic sample	5
Quantification of 3D spatial correlations between state variables and distances to the grain boundary network in full-field crystal plasticity spectral method simulations	4
Formation and dissociation of shear-induced high-energy dislocations: insight from molecular dynamics simulations	4
Crystalline structure and grain boundary identification in nanocrystalline aluminum using K-means clustering	4
Free energy calculation of crystalline solids using normalizing flows	4
Simulation of solidified β grain for Ti–6Al–4V during wire laser additive manufacturing by three-dimensional cellular automaton method	4
Nanoindentation in cyclotetramethylene tetranitramine (β-HMX) single crystals: the effect of pressure-sensitivity	4
An efficient implicit time integration method for discrete dislocation dynamics	4
Strain hardening in molecular crystal cyclotetramethylene-tetranitramine (β-HMX): a theoretical evaluation	4
Modelling the interactions and diffusion of NO in amorphous SiO2	4
Monte Carlo-Discrete Dislocation Dynamics: a technique for studying the formation and evolution of dislocation structures	4
Dislocation evolution during additive manufacturing of tungsten	4
Severe deformation-induced microstructural heterogeneities in Cu64Zr36 metallic glass	4
Ultrafast laser matter interactions: modeling approaches, challenges, and prospects	4
On the effect of supercell size and strain localization in computational tensile tests	4
Polycrystal plasticity with grain boundary evolution: a numerically efficient dislocation-based diffuse-interface model	4
Molecular dynamics simulations of phospholipid bilayer mechanoporation under different strain states—a comparison between GROMACS and LAMMPS	4
Setting the stage for materials simulation using acoustic metamaterials digital quantum analogue computing platforms	4
3D numerical analysis of mass diffusion in (nano) composites: the effect of the filler-matrix interphase on barrier properties	4
Numerical investigation of tensile response of notched bulk metallic glass composite specimens	4
Magnetic APFC modeling and the influence of magneto-structural interactions on grain shrinkage	4
Molecular dynamics analysis of the low-temperature shock behavior of the CoCrFeMnNi high-entropy alloy	4
The impact of heterogeneous microstructural features on crystal plasticity modeling of plastic anisotropy	4
Multiphase-field modeling of temperature-driven intermetallic compound evolution in an Al–Mg system for application to solid-state joining processes	4
Emergence of directionally-anisotropic mobility in a faceted Ʃ11 ⟨110⟩ tilt grain boundary in Cu	4
Deep learning the properties of inorganic perovskites	4
A quantitative criterion for predicting solid-state disordering during biaxial, high strain rate deformation	4
Derivation and analysis of a phase field crystal model for a mixture of active and passive particles	4
Topology of SiO x -units and glassy network of magnesium silicate glass under densification: correlation between radial distribution function and bond angle distribution	4
Simulation of capillary-driven kinetics with multi-phase-field and lattice Boltzmann method	3
Entropy of kink pair formation on screw dislocations: an accelerated molecular dynamics study	3
Phase field simulation of the void destabilization and splitting processes in interconnects under electromigration induced surface diffusion	3
Aspects on numerical integration of dislocation surface traction fields for discrete dislocation dynamics FEM coupling: the case of emerging dislocations	3
Effect of loading orientation on plasticity in nano-laminated CoNiCrFeMn dual-phase high-entropy alloy: a molecular dynamics study	3
Deformation mechanism of copper reinforced by three-dimensional graphene under torsion and tension	3
Melting of tungsten under uniaxial and shear stresses: molecular dynamics simulation	3
Theoretical study of the critical dynamic behaviors for pore collapse in explosive	3
Uncovering the mechanism of dynamics in metallic glass-forming liquids based on local symmetry entropy	3
A new front-tracking Lagrangian model for the modeling of dynamic and post-dynamic recrystallization	3
Comparison of SIA defect morphologies from different interatomic potentials for collision cascades in W	3
Large out-of-plane piezoelectric response of wurtzite InN under biaxial strain	3
Phase-field simulation of radiation-induced phase transition in binary alloys	3
Energy quadratization Runge–Kutta method for the modified phase field crystal equation	3
Multi-physics modeling of grain growth during solidification in electron beam additive manufacturing of Inconel 718	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
Simulating intergranular hydrogen enhanced decohesion in aluminium using density functional theory	3
Microjet formation from the grooved surface of aluminum under shock waves with different pulse durations	3
Prediction of static strength properties of carbon fiber-reinforced composite using artificial neural network	3
Atomic configurations and energies of Mg symmetric tilt grain boundaries: ab initio local analysis	3
Focusing the latent heat release in 3D phase field simulations of dendritic crystal growth	3
Molecular dynamics simulation of the interactions between screw dislocation and stacking fault tetrahedron in Fe–10Ni–20Cr and Ni	3
Study on interfacial leakage characteristics of rubber sealing under temperature cycle conditions in PEM fuel cell	3
Impact of a strong temperature gradient on grain growth in films	3
Slip band formation in low and high solute aluminum: a combined experimental and modeling study	3
Exploiting model uncertainty to improve the scalability of long-time simulations using Parallel Trajectory Splicing	3
Fatigue life prediction of the additively manufactured specimen	3
Equilibrium shape of misfitting precipitates with anisotropic elasticity and anisotropic interfacial energy	3
A systematic investigation on quaternary NbTiZr-based refractory high entropy alloys using empirical parameters and first principles calculations	3
Simulation of pit interactions of multi-pit corrosion under an anticorrosive coating with a three-dimensional cellular automata model	3
Wrinkles-assisted nanocrystalline formation and mechanical properties of wrinkled graphene/aluminum matrix composites	3
Molecular dynamics study of fatigue behavior of nickel single-crystal under cyclic shear deformation and hyper-gravity condition	3
First-principles and machine learning modeling on adsorption of atmospheric gases on two-dimensional Ruddlesden–Popper halide perovskite surface	3
On the effects of strain gradients on spinodal decomposition	3
Globular to lamellar transition during anomalous eutectic growth	3
Interaction between impurity elements (C, N and O) and hydrogen in hcp-Zr: a first-principles study	3
Physics of molecular deformation mechanism in 6H-SiC	3
First-principles calculation of atomic structure, stability and electronic structure of TaB2/SiC interface	3
A computational framework for modeling and simulating vibrational mode dynamics	3
Theoretical study of post-shock stress relaxation and shock wave deformation around a pore in single and poly-crystalline α-RDX	3

Tuning critical resolved shear stress ratios for bcc-titanium Ti21S via an automated data analysis approach	3
An improved grand-potential phase-field model of solid-state sintering for many particles	3
Phase-field simulation of Cu enriched nanoparticles with variation of defects migration energy under neutron irradiation	3
Molecular dynamics simulation for interfacial properties of carbon nanotube reinforced aluminum composites	3
Thermodynamic dislocation theory: application to bcc-crystals	3
Can an amorphous alloy crystallize into a high entropy alloy?	3
Band structures of RE2O3:Eu (RE = Lu, Y, Sc) from perspective of spin-polarized quasi-particle approximation	3
Buckling instability and compressive deformation of Ni-Co-Cr medium-entropy alloy nanotubes	3
Sintering of alumina nanoparticles: comparison of interatomic potentials, molecular dynamics simulations, and data analysis	3
Investigation of transient mass transport induced deformation of PEGDA hydrogel in photocurable solution	3
Modeling and numerical investigation of mechanical twinning in β-HMX crystals subjected to shock loading	3
Deep neural networks based predictive-generative framework with data augmentation for designing composite materials	3
Effect of hydrostatic pressure on the kinetics of alpha–omega phase transformation in zirconium	3
Monte Carlo study of Cu precipitation in bcc-Fe: temperature-dependent cluster expansion versus local chemical environment potentials	3
Physics-based optimization of Landau parameters for ferroelectrics: application to BZT–50BCT	2
A multiscale constitutive model for metal forming of dual phase titanium alloys by incorporating inherent deformation and failure mechanisms	2
Reaction mechanism of core–shell Al@SiO2 nanoparticles from molecular dynamics simulations	2
Prediction of thermodynamic and surface properties of ternary Ti–Si–Fe liquid alloy	2
MEAM interatomic potentials of Ni, Re, and Ni–Re alloys for atomistic fracture simulations	2
Key role of interaction between dislocations and hydrogen-vacancy complexes in hydrogen embrittlement of aluminum: discrete dislocation plasticity analysis	2
Performance evaluation of peanut-shaped tubular auxetics with enhanced stiffness: a finite element study	2
Reaction–drift–diffusion models from master equations: application to material defects	2
Implementing a non-local lattice particle method in the open-source large-scale atomic/molecular massively parallel simulator	2
Elasticity versus phase field driven motion in the phase field crystal model	2
Surface energies and relaxation of NiCoCr and NiFeX (X = Cu, Co or Cr) equiatomic multiprincipal element alloys from first principles calculations	2
Prediction of pore evolution during selected laser melting solidification by a finite element-phase field model	2
Modeling and simulations of a nonlinear granular metamaterial: application to geometric phase-based mass sensing	2
Effect of Ni content and crystallographic orientation on mechanical properties of single-crystal (CoCr)100-x Ni x medium-entropy	2
Analytical integration of the tractions induced by non-singular dislocations on an arbitrary shaped triangular quadratic element	2
Enforcing local equilibrium of point defects near sinks in object kinetic Monte Carlo simulations	2
Computational study of first-row transition metals in monodoped 4H-SiC	2
Damage development during the strain induced phase transformation of austenitic stainless steels at low temperatures	2
A comparative study on atomic transport properties of liquid less-simple metals	2
Modification of the Johnson–Cook model for metal at a wide range of strain rates and application in the dynamic response of honeycomb panels	2
Data-oriented description of texture-dependent anisotropic material behavior	2
Mechanical properties and deformation behavior of the magnesium crystal with nano-cracks	2
Numerical investigation of the effect of rate-sensitivity, non-octahedral slip and grain shape on texture evolution during hot rolling of aluminum alloys	2
A first-principles and machine learning combined method to investigate the interfacial friction between corrugated graphene	2
Research on the relationship between time-dependent strains and delamination of plastic packaged devices at polymer/copper interface under thermal-hygro environments	2
An integrated XFEM modeling with experimental measurements for optimizing thermal conductivity in carbon nanotube reinforced polyethylene	2
Molecular dynamics simulations of tensile mechanical properties and microstructures of Al-4.5Cu alloy: the role of temperature and strain rate	2
Prediction of various defects and material flow behavior during dissimilar FSW of DH36 shipbuilding steel and marine grade AA5083 using FE-based CEL approach	2
A particle debonding model considering interface nanoscale damage effect	2
An irregular lattice spring model: uniform elasticity, grid refinement and isotropic crack propagation	2
Evaluating the applicability of classical and neural network interatomic potentials for modeling body centered cubic polymorph of magnesium	2
Discrete element method to simulate interface delamination and fracture of plasma-sprayed thermal barrier coatings	2
A 2D model for prediction of nanoparticle distribution and microstructure evolution during solidification of metal matrix nanocomposites	2
A molecular dynamics study on the local mobility of cis-polyisoprene within the mixed glassy/rubbery states induced by graphene planes	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
A phase field model to simulate crack initiation from pitting site in isotropic and anisotropic elastoplastic material	2
Mechanical characteristics of Ni50Co50/Ni substrate during indentation by molecular dynamics	2
A data-driven approach to approximate the correlation functions in cluster variation method	2
Field variable diffusion cellular automaton model for dendritic growth with multifold symmetry for the solidification of alloys	2
Modeling evolution of composition patterns in a binary surface alloy	2
An assessment of statistical models of competitive growth during transient Ostwald ripening in turbine disc nickel-based superalloys	2
On the primary silicon precipitation during the eutectic solidification of Al–Si alloys	2
Analyzing effects of temperature gradient and scan rate on metal additive manufacturing microstructure by using phase field-finite element method	2
Characterization of structure evolution of Ti–O clusters in molten iron	2
Parallelization of an efficient 2D-Lagrangian model for massive multi-domain simulations.	2
Defect formation mechanisms in metal nanowire under cyclic loading: a molecular dynamics study	2
Crystal plasticity based homogenized model for lamellar colonies of near-α and α+β titanium alloys	2
Electrostatic treatment of charged interfaces in classical atomistic simulations	2
Prediction of damage mechanisms of cross-ply composite materials using novel non-linear multiscale methodologies	2
Development of 2NN MEAM potential for Fe–Al and atomistic investigation of surface and interface properties of the inhibition layer in galvanized Fe	2