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 2020-04-01 to 2024-04-01.)

Article	Citations
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	31
FFT based approaches in micromechanics: fundamentals, methods and applications	30
Mobility of dislocations in FeNiCrCoCu high entropy alloys	22
Sparse thermal data for cellular automata modeling of grain structure in additive manufacturing	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	18
Effective pair potential for random fcc CoCrFeMnNi alloys	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	15
Computational compound screening of biomolecules and soft materials by molecular simulations	15
A numerical study of the influence of crystal plasticity modeling parameters on the plastic anisotropy of rolled aluminum sheet	14
Coupling crystal plasticity and stochastic cluster dynamics models of irradiation damage in tungsten	14
Anisotropic failure behavior of ordered intermetallic TiAl alloys under pure mode-I loading	14
Solidification dynamics in metal additive manufacturing: analysis of model assumptions ^*	13
Capturing shrinkage and neck growth with phase field simulations of the solid state sintering	13
Mesoscale strain and damage sensing in nanocomposite bonded energetic materials under low velocity impact with frictional heating via peridynamics	13
Coarse-grained modeling of crystals by the amplitude expansion of the phase-field crystal model: an overview	13
Estimation of solid-state sintering and material parameters using phase-field modeling and ensemble four-dimensional variational method	12
Molecular dynamics simulations of screw dislocation mobility in bcc Nb	12
Crystal plasticity modeling of non-Schmid yield behavior: from Ni₃Al single crystals to Ni-based superalloys	12
Investigating the naturally occurring forms of TiO₂ on electronic and optical properties using OLCAO-MGGA-TBO9: a hybrid DFT study	11
Parallel simulation via SPPARKS of on-lattice kinetic and Metropolis Monte Carlo models for materials processing	11
Numerical investigation of eco-friendly MASnI₃ perovskite-based solar cell: effect of defect density and hole transport layer	11
Automated image analysis for quantification of materials microstructure evolution	10
Crystal–melt coexistence in fcc and bcc metals: a molecular-dynamics study of kinetic coefficients	10
Data-driven exploration and continuum modeling of dislocation networks	10

Design of Menger sponge fractal structural NiTi as bone implants	10
A computational building block approach towards multiscale architected materials analysis and design with application to hierarchical metal metamaterials	10
A level set approach to simulate grain growth with an evolving population of second phase particles	10
Automated assessment of a kinetic database for fcc Co–Cr–Fe–Mn–Ni high entropy alloys	10
α ↔ γ phase transformation in iron: comparative study of the influence of the interatomic interaction potential	10
Numerical modeling of the magnetic response of interacting superparamagnetic particles to an ac field with arbitrary amplitude	10
Effectiveness of smearing and tetrahedron methods: best practices in DFT codes	10
Anisotropic strength behavior of single-crystal TATB	10
Evaluation of grain boundary energy, structure and stiffness from phase field crystal simulations	9
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	9
Computational study of crystal defect formation in Mo by a machine learning molecular dynamics potential	9
Phase-field simulation of crack propagation in quasi-brittle materials: COMSOL implementation and parameter sensitivity analysis	9
Molecular insights into shock responses of amorphous polyethylene	9
Stepwise modelling method for post necking characterisation of anisotropic sheet metal	9
Atomic level simulations of the phase stability and stacking fault energy of FeCoCrMnSi high entropy alloy	9
Modeling of microscale internal stresses in additively manufactured stainless steel	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
Roadmap on electronic structure codes in the exascale era	8
Angular dependent interatomic potential for Ti–V system for molecular dynamics simulations	8
Atomistic modeling of radiation damage in crystalline materials	8
Synergetic effect of Si addition on mechanical properties in face-centered-cubic high entropy alloys: a first-principles study	8
New developments in the simulation of Rutherford backscattering spectrometry in channeling mode using arbitrary atom structures	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
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
A modified embedded-atom method interatomic potential for bismuth	7
Time-scale investigation with the modified phase field crystal method	7
Ultrafast laser matter interactions: modeling approaches, challenges, and prospects	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
Designing hexagonal close packed high entropy alloys using machine learning	7
Hydrodynamic phase field crystal approach to interfaces, dislocations, and multi-grain networks	7
Investigation of partial dislocations fluctuations yields dislocation core parameters	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
Dislocation precipitate bypass through elastically mismatched precipitates	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
Shock response and defect evolution of copper single crystals at room and elevated temperatures	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
Explicit temperature coupling in phase-field crystal models of solidification	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
Numerical microstructure model of NiTi wire reconstructed from 3D-XRD data	5
A model and simulation of lattice vibrations in a superabundant vacancy phase of palladium–deuterium	5
The impact of heterogeneous microstructural features on crystal plasticity modeling of plastic anisotropy	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
A Monte Carlo approach to simulate dendritic microstructures during binary alloy solidification	5
Dynamic model for an ensemble of interacting irradiation-induced defects in a macroscopic sample	5
Strain hardening in molecular crystal cyclotetramethylene-tetranitramine (β-HMX): a theoretical evaluation	5
Defect, temperature, and strain effects on lattice heat conductivity of egg-tray graphene	5
Dislocation nucleation mechanisms during nanoindentation of concentrated FeNiCr alloys: unveiling the effects of Cr through molecular simulations	5
Boundary plane-oriented grain boundary model generation	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
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
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
A novel 3D anisotropic Voronoi microstructure generator with an advanced spatial discretization scheme	5
Polycrystal plasticity with grain boundary evolution: a numerically efficient dislocation-based diffuse-interface model	4
A quantitative criterion for predicting solid-state disordering during biaxial, high strain rate deformation	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
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
Simulation of pit interactions of multi-pit corrosion under an anticorrosive coating with a three-dimensional cellular automata model	4
Molecular dynamics simulations of phospholipid bilayer mechanoporation under different strain states—a comparison between GROMACS and LAMMPS	4
Phase field simulation of the void destabilization and splitting processes in interconnects under electromigration induced surface diffusion	4
Wrinkles-assisted nanocrystalline formation and mechanical properties of wrinkled graphene/aluminum matrix composites	4
Setting the stage for materials simulation using acoustic metamaterials digital quantum analogue computing platforms	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
Quantification of 3D spatial correlations between state variables and distances to the grain boundary network in full-field crystal plasticity spectral method simulations	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
Multiphase-field modeling of temperature-driven intermetallic compound evolution in an Al–Mg system for application to solid-state joining processes	4
On the effect of supercell size and strain localization in computational tensile tests	4
Physics of molecular deformation mechanism in 6H-SiC	4
Deep learning the properties of inorganic perovskites	4
Slip band formation in low and high solute aluminum: a combined experimental and modeling study	4
Derivation and analysis of a phase field crystal model for a mixture of active and passive particles	4
Modelling the interactions and diffusion of NO in amorphous SiO₂	4
Entropy of kink pair formation on screw dislocations: an accelerated molecular dynamics study	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
Emergence of directionally-anisotropic mobility in a faceted Ʃ11 ⟨110⟩ tilt grain boundary in Cu	4
Nanoindentation in cyclotetramethylene tetranitramine (β-HMX) single crystals: the effect of pressure-sensitivity	4