OOIR: Observatory of International Research

Papers

(The TQCC of Modelling and Simulation in Materials Science and Engineering is 4. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-06-01 to 2025-06-01.)

Article	Citations
The effects of solute and deformation on the mobility of screw dislocation cores in bcc molybdenum	62
A hybrid mesoscale-continuum approach to understand and predict melting kinetics of Al powders during laser processing	50
Dislocation transport using a time-explicit Runge–Kutta discontinuous Galerkin finite element approach	43
Investigating the influence of topology on elastic properties in spinodal microstructures	32
Evaluating the applicability of classical and neural network interatomic potentials for modeling body centered cubic polymorph of magnesium	32
Atomistic study of intermetallics of Fe–Al–Zn system and their interfacial properties	29
Emergence of rapid solidification microstructure in additive manufacturing of a Magnesium alloy	28
Solute segregation in a moving grain boundary: a phase-field approach	24
Minimization of melt-pool field variables fluctuation during selective laser melting of Ti6Al4V alloy through computational investigation	23
Anisotropic strength behavior of single-crystal TATB	22
A ReaxFF potential for Al–ZnO systems	21
Boundary plane-oriented grain boundary model generation	20
A novel 3D anisotropic Voronoi microstructure generator with an advanced spatial discretization scheme	20
Role of diffusing interstitials on dislocation glide in refractory body centered cubic metals	20
Analysing the shape memory behaviour of GnP-enhanced nanocomposites: a comparative study between experimental and finite element analysis	19
Molecular dynamics simulations of phospholipid bilayer mechanoporation under different strain states—a comparison between GROMACS and LAMMPS	19
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
Formation and dissociation of shear-induced high-energy dislocations: insight from molecular dynamics simulations	15
Reaction–drift–diffusion models from master equations: application to material defects	15
Pair structure, diffusion and pressure in liquid CuZr alloys from ab initio simulations: assessing the sensitivity to the energy cutoff	15
Non-self-similar grain growth by zero-temperature Potts model	14
Tuning critical resolved shear stress ratios for bcc-titanium Ti21S via an automated data analysis approach	14
Crystal structure identification with 3D convolutional neural networks with application to high-pressure phase transitions in SiO₂	13
Designing hexagonal close packed high entropy alloys using machine learning	13
Atomistically informed dislocation dynamics simulations: application to dislocation-loop interactions in zirconium	13

Atomistic modeling of radiation damage in crystalline materials	13
Polycrystalline silicon, a molecular dynamics study: II. Grains, grain boundaries and their structure	13
Physical model simulations of Hf oxide resistive random access memory device with a spike electrode structure	13
Accessing the accuracy of full-field crystal plasticity models using in situ high energy x-ray diffraction microscopy	13
Shock-induced twinning/detwinning and spall failure in Cu–Ta nanolaminates at atomic scales	12
Electrostatic treatment of charged interfaces in classical atomistic simulations	12
In plane magnetization reversal in nanosized thin truncated conical double-disks of permalloy	12
Focusing the latent heat release in 3D phase field simulations of dendritic crystal growth	12
Machine learning enhanced prediction of permittivity of spinel microwave dielectric ceramics compared to traditional C-M calculation	11
Determination of thermal conductivity of eutectic Al–Cu compounds utilizing experiments, molecular dynamics simulations and machine learning	11
Atomic simulation of the effect of supersonic fine particle bombardment process parameters on the mechanical properties of polycrystalline γ-TiAl alloy	11
Study on the microscopic wear mechanism of nanoparticles sliding stainless steel	10
Surface lattice Green’s functions for high-entropy alloys	10
Atomic simulation on the effect of twin boundary angles on the mechanical properties of TiAl alloys under supersonic fine particles bombardment	10
Molecular dynamics study of fatigue behavior of nickel single-crystal under cyclic shear deformation and hyper-gravity condition	10
Parametric study on the role of energy and mobility on abnormal grain growth in systems undergoing complexion transition	10
Composition-based aluminum alloy selection using an artificial neural network	10
A discrete dislocation dynamics framework for modelling plasticity in two-phase polycrystals	10
Modeling Payne effect on basis of linearization of a visco-hyperelastic model	10
Time-scale investigation with the modified phase field crystal method	10
Estimation of solid-state sintering and material parameters using phase-field modeling and ensemble four-dimensional variational method	10
Discovery of magnesium-aluminum alloys by generative model and automatic differentiation approach	9
Coarse-grained modeling of crystals by the amplitude expansion of the phase-field crystal model: an overview	9
Ab initio prediction of Ge solubility limits in Al-rich alloy	9
A computational building block approach towards multiscale architected materials analysis and design with application to hierarchical metal metamaterials	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
A computational modelling of carbon layer formation on treeing branches	9
Phase field crystal simulation of gap healing at nanoscale	8
A computational approach to restoration phenomena during annealing of rolled Cu-2Be: recrystallization, grain growth and abnormal grain growth	8
The effects of surface kink nucleation on the dislocation mobility for bcc metals: a kinetic Monte Carlo study	8
Resolving crystallographic geometrically necessary dislocations in three dimensions in a hexagonal close packed titanium alloy	8
A coupled crystal inelasticity-phase field model for crack growth in polycrystalline nitinol microstructures	8
A phase field crystal model for materials crystallization in the presence of nanoscale pores	8
Slip band formation in low and high solute aluminum: a combined experimental and modeling study	7
Cross scale numerical simulation and experimental study on hydroforming of double-layer Y-shaped tube	7
Material deformation mechanism of lamellar twined high–entropy alloys during machining	7
Adsorption structure and properties of Ni/Fe electrodeposition interface: a DFT study	7
Mechanism for the induction and enhancement of inclusions on crack source and simulation analysis for hot tearing tendency of aluminum alloy	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
Implementing a non-local lattice particle method in the open-source large-scale atomic/molecular massively parallel simulator	7
First principles validation of energy barriers in Ni₇₅Al₂₅	7
Strain-dependent transition of the relaxation dynamics in metallic glasses	7
Accurate and rapid predictions with explainable graph neural networks for small high-fidelity bandgap datasets	7
A quantitative criterion for predicting solid-state disordering during biaxial, high strain rate deformation	7
Structural, elastic, electronic and optical properties of lead-free double perovskites halides Rb₂AgYX₆ (X	7
Deep learning the properties of inorganic perovskites	7
Large out-of-plane piezoelectric response of wurtzite InN under biaxial strain	7
Modeling of heterogeneous site energy distributions in precipitate nucleation	7
Application of rigorous interface boundary conditions in mesoscale plasticity simulations	6
A hybrid approach for the efficient computation of polycrystalline yield loci with the accuracy of the crystal plasticity finite element method	6

Exploring the evolution mechanisms of indentation and scratching on diamond structural transformation based on molecular dynamics	6
Comparison of SIA defect morphologies from different interatomic potentials for collision cascades in W	6
First-principles and machine learning investigation on A4BX6 halide perovskites	6
Some notes about simulating nanoindentation with imperfect Berkovich tip	6
The effect of geometrical parameters on dimensional deviation in LPBF produced TPMS lattices: a numerical simulation based study	6
Physics of molecular deformation mechanism in 6H-SiC	6
Structure and thermodynamics of liquid ruthenium and ruthenium-based alloys from ab initio and classical molecular dynamics with embedded atom model potentials	6
Coherent to semi-coherent transition of precipitates in Van der Merwe epitaxial films	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
Atomistic to continuum scale investigations on mechanical properties of epoxy bonded fiber reinforced polymer composite systems under hygro-thermal exposures	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
Numerical explorations of solvent borne adhesives: a lattice-based approach to morphology formation	6
Electronic and optical properties of ternary kagome Rb₂Ni₃S₄: a density functional study	6
Energy quadratization Runge–Kutta method for the modified phase field crystal equation	6
Development of data-driven spd tight-binding models of Fe—parameterisation based on QSGW and DFT calculations including information about higher-order elastic constants	6
Phase-field modeling of stored-energy-driven grain growth with intra-granular variation in dislocation density	6
Study on interfacial leakage characteristics of rubber sealing under temperature cycle conditions in PEM fuel cell	5
Effect of modified nano/Mg(OH)₂ on the flame retardancy and mechanical properties of NBR based on molecular simulation	5
A probabilistic-phase field model for the fracture of brittle materials	5
Molecular dynamics simulation of the effect of tool parameters on nano-cutting of polycrystalline γ-TiAl alloys	5
Investigation of the electromagnetic shielding efficiency of FeB and Fe₂B: ab-initio calculations	5
3D phase-field simulations to machine-learn 3D information from 2D micrographs	5
Multi-physics modeling of grain growth during solidification in electron beam additive manufacturing of Inconel 718	5
Statistics of internal stress fluctuations in dislocated crystals and relevance to density-based dislocation dynamics models	5
Improved genetic algorithm for 2D resin flow model optimization in VARTM process	5
Data-oriented description of texture-dependent anisotropic material behavior	5
Modeling and simulation of anisotropic cross-linked cellulose fiber networks with an out-of-plane topography	5
Shear behavior of SiC_f/SiC interface under the thermo-chemo-mechanical influence and machine-learning-based interfacial microstructure design	5
An explicitly magnetic modified embedded atom method formalism for coupled spin dynamics and molecular dynamics	5
A model for Andreev reflection induced by d-wave superconductivity in graphene nanoribbons	5
A GPU based accelerated solver for simulation of heat transfer during metal casting process	5
Molecular dynamics simulations of high-energy radiation damage in hcp-titanium considering electronic effects	5
A numerical investigation of power loss in a thickness-mode piezoelectric transducer	5
The effect of cell-size, cross-linking ratio, and force fields on the determination of properties of epoxy crosslinked by heuristic protocol	5
Mechanical response of van der Waals and charge coupled carbon nanotubes	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
Key role of interaction between dislocations and hydrogen-vacancy complexes in hydrogen embrittlement of aluminum: discrete dislocation plasticity analysis	5
Crystal plasticity based homogenized model for lamellar colonies of near-α and α+β titanium alloys	5
Improvement of predictive ability of self-association model to segregation of liquid Zn−Bi alloys	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
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 vacancy defects on the interfacial thermal resistance at the GaN/diamond interfaces: molecular dynamics simulation	5
An atomistic K-test framework for general grain boundaries and triclinic single crystals	5
Mixing effect in Zr–Cu metallic liquids	5
First-principles and machine learning modeling on adsorption of atmospheric gases on two-dimensional Ruddlesden–Popper halide perovskite surface	5
Simulation of taper heating and variable pressing rate to improve extrusion performance for high-strength aluminum alloys	4
Growth paths in polycrystalline thin films	4
Parallelization of an efficient 2D-Lagrangian model for massive multi-domain simulations	4
Designing architectured ceramics for transient thermal applications using finite element and deep learning	4
Elasticity versus phase field driven motion in the phase field crystal model	4
Structural phase-field crystal model for Lennard–Jones pair interaction potential	4
Molecular dynamics simulation of the effect of shock velocity on microstructure and mechanical properties of laser shock peening of polycrystalline γ-TiAl	4
Properties of radiation-induced point defects in austenitic steels: a molecular dynamics study	4
Strengthening of edge prism dislocations in Mg–Zn by cross-core diffusion	4
Fatigue life prediction of the additively manufactured specimen	4
Crystal plasticity based constitutive model for deformation in metastable β titanium alloys	4
An integrated XFEM modeling with experimental measurements for optimizing thermal conductivity in carbon nanotube reinforced polyethylene	4
Detection of dislocation motion in atomistic simulations of nanocrystalline materials	4
Molecular dynamic simulation of the influence of vibration effects on scratching processes in Varied crystal orientations	4
Molecular dynamics simulation on PyC interfacial failure mechanism and shear strength of SiC/SiC composites	4
Unravelling the effect of fission gases on the thermal transport and high-temperature structural stability of UO₂ using atomistic simulations	4
A multi-scale crystal-plasticity finite-element framework coupled with efficient and minimalist continuum dislocation dynamics	4
Optimal design of experiments in the context of machine-learning inter-atomic potentials: improving the efficiency and transferability of kernel based methods	4
Phase stability and precipitation modeling in neutron irradiated Zr–2% Nb alloy	4
Prediction of inter-granular crack initiation susceptibility in post irradiated grade 300 steels	4
An assessment of statistical models of competitive growth during transient Ostwald ripening in turbine disc nickel-based superalloys	4
Molecular dynamics simulations into rolling scraping of nickel-copper bilayer film	4
Wrinkles-assisted nanocrystalline formation and mechanical properties of wrinkled graphene/aluminum matrix composites	4
Response of Mg₂X (X = Si, Ge and Sn) compounds to extreme uniaxial compression: first-principles calculations	4
Machine learning-assisted modelling of stress concentration factor of unidirectional fiber composites for predicting their tensile strength	4
Modeling and simulations of a nonlinear granular metamaterial: application to geometric phase-based mass sensing	4
An ICME framework for short fiber reinforced ceramic matrix composites via direct ink writing	4
A systematic investigation on quaternary NbTiZr-based refractory high entropy alloys using empirical parameters and first principles calculations	4
3D finite element simulation of scratch testing to quantify experimental failure mechanisms of a thin film	4
Grand-potential phase field simulations of droplet growth and sedimentation in a two-phase ternary fluid	4
A rate-dependent constitutive model incorporated in two-dimensional PolyFEM for Galfenol sensors	4
Buckling instability and compressive deformation of Ni-Co-Cr medium-entropy alloy nanotubes	4
Mechanical behavior of supersonic fine particle bombardment single crystal γ-TiAl alloys based on atomistic simulation: effects of velocity and crystal plane	4