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 2021-04-01 to 2025-04-01.)

Article	Citations
Capturing shrinkage and neck growth with phase field simulations of the solid state sintering	58
Simulation of pit interactions of multi-pit corrosion under an anticorrosive coating with a three-dimensional cellular automata model	50
Stochastic model of accelerated cooling of eutectoid steel rails	34
Two-stage feature selection for machine learning-aided DFT-based surface reactivity study on single-atom alloys	31
First-principles and machine learning modeling on adsorption of atmospheric gases on two-dimensional Ruddlesden–Popper halide perovskite surface	30
The effects of solute and deformation on the mobility of screw dislocation cores in bcc molybdenum	27
Molecular dynamics simulations of screw dislocation mobility in bcc Nb	27
A ReaxFF potential for Al–ZnO systems	22
Dislocation transport using a time-explicit Runge–Kutta discontinuous Galerkin finite element approach	21
Phase field crystal model for particles with n-fold rotational symmetry in two dimensions	20
Identification of texture characteristics for improved creep behavior of a L-PBF fabricated IN738 alloy through micromechanical simulations	20
Multi-physics simulation of mechano-electrochemical bidirectional coupling interaction of galvanic corrosion between Al alloy and 316L SS	19
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	19
Fastening solutions on composite structures: model and verifications of contact with friction, progressive composite damage, and ductile metal damage	18
Micro-scale study of microcapsule cracking performance based on XFEM and fluid cavity model	17
Utilizing integrated neutron diffraction and elastoplastic self-consistent crystal plasticity model to quantitatively assess the strengthening mechanism in Al–12.5Ce and Al–12.5Ce–0.4Mg alloys	16
Numerical analysis of damage mechanisms for 3D-printed sandwich structures using a meshless method	15
Crack mediated dislocation activities in Al/Ti nanolayered composites: an atomistic study	14
First-principles and machine learning investigation on A4BX6 halide perovskites	14
Crystal plasticity based homogenized model for lamellar colonies of near-α and α+β titanium alloys	13
Optimizing the friction behavior of medium entropy alloy via controllable coherent nanoprecipitation	13
Hydrodynamic phase field crystal approach to interfaces, dislocations, and multi-grain networks	13
Structure and thermodynamics of liquid ruthenium and ruthenium-based alloys from ab initio and classical molecular dynamics with embedded atom model potentials	13
Ab initio computational study of hydration thermodynamics in cubic yttria-stabilized zirconia	13
Atomic simulation for the effect of nano-cutting parameters on the 3D surface morphology of polycrystalline γ-TiAl alloy	13

Exploring the evolution mechanisms of indentation and scratching on diamond structural transformation based on molecular dynamics	13
Emergence of rapid solidification microstructure in additive manufacturing of a Magnesium alloy	12
Numerical calculation and analysis of a novel complex impedance sensing approach for in-flow droplet detection utilizing the C⁴D technique	12
Defect formation mechanisms in metal nanowire under cyclic loading: a molecular dynamics study	12
Effect of Ni content and crystallographic orientation on mechanical properties of single-crystal (CoCr)_100-xNi _x medium-entropy	11
Moment tensor potential for static and dynamic investigations of screw dislocations in bcc Nb	11
Investigating the influence of topology on elastic properties in spinodal microstructures	11
Triple junction benchmark for multiphase-field models combining capillary and bulk driving forces	11
Strengthening by {110} and {112} edge dislocations in BCC high entropy alloys	11
Thermal diffusion behavior of Fe/Cu/Ni multilayer coatings: a molecular dynamics study	11
Effect of helium bubbles on the mobility of edge dislocations in copper	11
Effect of UEVC parameters on cutting surface quality and subsurface damage of single crystal γ-TiAl alloy via atomic simulation	10
Influence of cooling rate on microstructure and defect evolution in GaAs during solidification	10
Atomistic study of intermetallics of Fe–Al–Zn system and their interfacial properties	10
Minimization of melt-pool field variables fluctuation during selective laser melting of Ti6Al4V alloy through computational investigation	10
Prediction of martensitic transformation start temperature of steel using thermodynamic model, empirical formulas, and machine learning models	10
On the primary silicon precipitation during the eutectic solidification of Al–Si alloys	10
Exploring the electronic, magnetic and thermoelectric properties of TbPtBi half-Heusler: DFT study	10
Solute segregation in a moving grain boundary: a phase-field approach	10
Mechanical performance simulation and optimal design of carbon fiber composite B-pillar	10
Effects of vacancy concentration on the edge dislocation motion in copper by atomic simulations	10
Cellular automaton simulation of solid-phase grain growth under conditions involving scanning heat sources and temperature gradients	10
Influence of transition group elements on the stability of the γ″-phase in nickelbase alloys	9
Development of data-driven spd tight-binding models of Fe—parameterisation based on QSGW and DFT calculations including information about higher-order elastic constants	9
Simulation of solidified β grain for Ti–6Al–4V during wire laser additive manufacturing by three-dimensional cellular automaton method	9
Highly efficient parallel grand canonical simulations of interstitial-driven diffusion-deformation processes	9
Phase field crystal simulation of crack propagation based on a symmetry mode	8
Numerical simulation of microstructure evolution of high-purity tantalum during rolling and annealing	8
Prediction of damage mechanisms of cross-ply composite materials using novel non-linear multiscale methodologies	8
Molecular dynamics simulation of the behavior of titanium under high-speed deformation	8
Multi-scale simulation of the dendrite growth during selective laser melting of rare earth magnesium alloy	8
Comparative analysis of numerical methods for constitutive modeling of shape memory alloys	8
Molecular dynamics simulations of phospholipid bilayer mechanoporation under different strain states—a comparison between GROMACS and LAMMPS	8
Comparison of SIA defect morphologies from different interatomic potentials for collision cascades in W	8
Evaluating the applicability of classical and neural network interatomic potentials for modeling body centered cubic polymorph of magnesium	7
Optimization of femtosecond laser processing parameters of SiC using ANN-NSGA-II	7
A hybrid mesoscale-continuum approach to understand and predict melting kinetics of Al powders during laser processing	7
Phase field modeling of ductile fracture with isotropic hardening and radius return method	7
A novel 3D anisotropic Voronoi microstructure generator with an advanced spatial discretization scheme	7
Electronic and optical properties of ternary kagome Rb₂Ni₃S₄: a density functional study	7
Sintering of alumina nanoparticles: comparison of interatomic potentials, molecular dynamics simulations, and data analysis	7
Energy quadratization Runge–Kutta method for the modified phase field crystal equation	7
Molecular dynamics simulation of the effect of tool parameters on nano-cutting of polycrystalline γ-TiAl alloys	7
Accelerated prediction of stacking fault energy in FCC medium entropy alloys using multilayer perceptron neural networks: correlation and feature analysis	7
Kolmogorov–Arnold neural networks for high-entropy alloys design	6
Prediction of both diffusive and hydraulic conductance in the pore network model extracted from 3D images using deep learning	6
Enhancing mechanical performance of Al_0.3CoCrFeNi HEA films through graphene coating: insights from nanoindentation and dislocation mechanism analysis	6
Crystal plasticity modeling of non-Schmid yield behavior: from Ni₃Al single crystals to Ni-based superalloys	6
Uncovering the mechanism of dynamics in metallic glass-forming liquids based on local symmetry entropy	6
Numerical simulation of nanosecond laser drilling of 316L stainless steel: addition of laser focus and analysis of manufacturing process	6

A machine learning framework for the prediction of grain boundary segregation in chemically complex environments	6
Modeling of β-Ga₂O₃ based double gate drain extended junction less FET and its parameter extraction methodology	6
Boundary plane-oriented grain boundary model generation	6
Coherent to semi-coherent transition of precipitates in Van der Merwe epitaxial films	6
Role of diffusing interstitials on dislocation glide in refractory body centered cubic metals	6
Nanowire breakup via a morphological instability enhanced by surface electromigration	6
Analysing the shape memory behaviour of GnP-enhanced nanocomposites: a comparative study between experimental and finite element analysis	6
Modelling diffusive phase transformations in multiphase systems using the Voronoi implicit interface method	6
Simulations of the effect of shot peening backstress on nanoindentation	6
Atomic structures and mechanical properties in Zr–Ni–Al metallic glasses studied by molecular dynamics simulations	6
Band structures of RE₂O₃:Eu (RE = Lu, Y, Sc) from perspective of spin-polarized quasi-particle approximation	6
Anisotropic strength behavior of single-crystal TATB	6
Efficient determination and evaluation of steady-state thermal–mechanical variables generated by wire arc additive manufacturing and high pressure rolling	6
Machine learned interatomic potentials for gas-metal interactions	5
Tuning critical resolved shear stress ratios for bcc-titanium Ti21S via an automated data analysis approach	5
Polycrystalline silicon, a molecular dynamics study: I. Deposition and growth modes	5
Roadmap on electronic structure codes in the exascale era	5
A DFT-based study of enhanced photocatalytic performance in TiO2 nanotubes by introducing nitrogen-doped models	5
Effect of additive elements on plastic deformation: a three-dimensional discrete dislocation dynamics study	5
Study on interfacial leakage characteristics of rubber sealing under temperature cycle conditions in PEM fuel cell	5
Dislocation evolution during additive manufacturing of tungsten	5
The impact of heterogeneous microstructural features on crystal plasticity modeling of plastic anisotropy	5
A data-driven approach to approximate the correlation functions in cluster variation method	5
Shock response and defect evolution of copper single crystals at room and elevated temperatures	5
A model for Andreev reflection induced by d-wave superconductivity in graphene nanoribbons	5
Data-oriented description of texture-dependent anisotropic material behavior	5
Non-self-similar grain growth by zero-temperature Potts model	5
From electron tomography of dislocations to field dislocation mechanics: application to olivine	5
First-principles studies of oxygen interstitial dopants in RbPbI₃ halide for perovskite solar cells	5
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	5
A dislocation density-based crystal plasticity constitutive model: comparison of VPSC effective medium predictions with ρ-CP finite element predictions	5
Stepwise modelling method for post necking characterisation of anisotropic sheet metal	5
Microstructure property classification of nickel-based superalloys using deep learning	5
Crack configuration influence on fracture behavior and stress shielding: insights from molecular dynamics simulations	5
Automated assessment of a kinetic database for fcc Co–Cr–Fe–Mn–Ni high entropy alloys	5
Mechanical behavior of alpha quartz with void defects under tension: a molecular dynamics study using different interatomic potentials	5
Severe deformation-induced microstructural heterogeneities in Cu₆₄Zr₃₆ metallic glass	5
MD assessment of irradiation resistance of FeMnNiCr under successive bombardment	5
Dislocation nucleation mechanisms during nanoindentation of concentrated FeNiCr alloys: unveiling the effects of Cr through molecular simulations	5
Ultrafast laser matter interactions: modeling approaches, challenges, and prospects	5
Effect of modified nano/Mg(OH)₂ on the flame retardancy and mechanical properties of NBR based on molecular simulation	5
Mechanics of AlCuNiTi alloy orthogonal micro-cutting	4
Exploring thermal properties of PbSnTeSe and PbSnTeS high entropy alloys with machine-learned potentials	4
Statistics of grain microstructure evolution under anisotropic grain boundary energies and mobilities using threshold-dynamics	4
Modeling and simulation of anisotropic cross-linked cellulose fiber networks with an out-of-plane topography	4
Study on the surface microtexture microscopic friction and wear characteristics of 304 stainless steel	4
Atomistic simulation of martensite decay	4
Research on the relationship between time-dependent strains and delamination of plastic packaged devices at polymer/copper interface under thermal-hygro environments	4
Phase-field simulation of crack propagation in quasi-brittle materials: COMSOL implementation and parameter sensitivity analysis	4
Reaction–drift–diffusion models from master equations: application to material defects	4
Molecular dynamics analysis of the low-temperature shock behavior of the CoCrFeMnNi high-entropy alloy	4
Revealing the influence of carbon on shear-coupled grain boundary migrationin α-iron via molecular dynamics simulations	4
Characterization of mechanical equivalent properties for node enhanced graded lattice structure	4
An explicitly magnetic modified embedded atom method formalism for coupled spin dynamics and molecular dynamics	4
Numerical simulation of solar cell performance with copper-based layered perovskite using SCAPS-1D software	4
Comment on ‘Composition-based aluminum alloy selection using an artificial neural network’	4
Free energy calculation of crystalline solids using normalizing flows	4
Chemo-mechanical benchmark for phase-field approaches	4
Modeling CDRX and MDRX during hot forming of zircaloy-4	4
Key role of interaction between dislocations and hydrogen-vacancy complexes in hydrogen embrittlement of aluminum: discrete dislocation plasticity analysis	4
Energetic contributions to deformation twinning in magnesium	4
Long-term sealing performance evaluation and service life prediction of O-rings under thermal–mechanical coupling conditions	4
Object kinetic Monte Carlo modelling of irradiation microstructures with elastic interactions	4
Bridging length and time scales in predictive simulations of thermo-mechanical processes	4
The influence of electrical/thermal fields on the microstructure and mechanical properties of Ti₂AlNb alloy from the view of molecular dynamics	4
A probabilistic-phase field model for the fracture of brittle materials	4
Investigation on edge defect characteristics and electronic transport characteristics of graphene nano cutting	4
Benchmarking machine learning strategies for phase-field problems	4
Understanding neural network tuned Langevin thermostat effect on predicting thermal conductivity of graphene-coated copper using nonequilibrium molecular dynamics simulations	4
Defect, temperature, and strain effects on lattice heat conductivity of egg-tray graphene	4
Segregation of hydrogen and vacancies at the Σ5(210)[001] symmetric tilt grain boundary in Ni and influence on cohesion	4
Pair structure, diffusion and pressure in liquid CuZr alloys from ab initio simulations: assessing the sensitivity to the energy cutoff	4
Dielectric metal/metal oxide nanocomposites: modeling response properties at multiple scales	4