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 2020-05-01 to 2024-05-01.)

Article	Citations
Computer simulation of microstructure development in powder-bed additive manufacturing with crystallographic texture	39
FFT based approaches in micromechanics: fundamentals, methods and applications	36
Mobility of dislocations in FeNiCrCoCu high entropy alloys	24
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	19
Effective pair potential for random fcc CoCrFeMnNi alloys	17
Numerical investigation of eco-friendly MASnI₃ perovskite-based solar cell: effect of defect density and hole transport layer	15
Coupling crystal plasticity and stochastic cluster dynamics models of irradiation damage in tungsten	15
Computational compound screening of biomolecules and soft materials by molecular simulations	15
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
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 ^*	14
Anisotropic failure behavior of ordered intermetallic TiAl alloys under pure mode-I loading	14
Parallel simulation via SPPARKS of on-lattice kinetic and Metropolis Monte Carlo models for materials processing	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
Roadmap on electronic structure codes in the exascale era	12
Investigating the naturally occurring forms of TiO₂ on electronic and optical properties using OLCAO-MGGA-TBO9: a hybrid DFT study	12
Crystal plasticity modeling of non-Schmid yield behavior: from Ni₃Al single crystals to Ni-based superalloys	12
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
A level set approach to simulate grain growth with an evolving population of second phase particles	11
Numerical modeling of the magnetic response of interacting superparamagnetic particles to an ac field with arbitrary amplitude	11
Molecular insights into shock responses of amorphous polyethylene	10

Effectiveness of smearing and tetrahedron methods: best practices in DFT codes	10
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
Data-driven exploration and continuum modeling of dislocation networks	10
Anisotropic strength behavior of single-crystal TATB	10
Design of Menger sponge fractal structural NiTi as bone implants	10
Crystal–melt coexistence in fcc and bcc metals: a molecular-dynamics study of kinetic coefficients	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
Atomic level simulations of the phase stability and stacking fault energy of FeCoCrMnSi high entropy alloy	9
Evaluation of grain boundary energy, structure and stiffness from phase field crystal simulations	9
Stepwise modelling method for post necking characterisation of anisotropic sheet metal	9
A generalizable machine learning potential of Ag–Au nanoalloys and its application to surface reconstruction, segregation and diffusion	9
Ultrafast laser matter interactions: modeling approaches, challenges, and prospects	9
Synergetic effect of Si addition on mechanical properties in face-centered-cubic high entropy alloys: a first-principles study	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
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
Sensitivity analysis of a phase field model for static recrystallization of deformed microstructures	8
Atomistic modeling of radiation damage in crystalline materials	8
High entropy alloy strengthening modelling	8
Designing hexagonal close packed high entropy alloys using machine learning	8
Angular dependent interatomic potential for Ti–V system for molecular dynamics simulations	8
A hybrid approach for the efficient computation of polycrystalline yield loci with the accuracy of the crystal plasticity finite element method	8
Modeling of microscale internal stresses in additively manufactured stainless steel	8
An improved method to model dislocation self-climb	8
A modified embedded-atom method interatomic potential for bismuth	7
Data-mining of dislocation microstructures: concepts for coarse-graining of internal energies	7
Hydrodynamic phase field crystal approach to interfaces, dislocations, and multi-grain networks	7
New developments in the simulation of Rutherford backscattering spectrometry in channeling mode using arbitrary atom structures	7
Time-scale investigation with the modified phase field crystal method	7
Atomistic simulation and interatomic potential comparison in α-Al₂O₃: lattice, surface and extended-defects properties	7
Coarse-grained molecular dynamics simulation of cis-1,4-polyisoprene with silica nanoparticles under extreme uniaxial tension	7
Shock response and defect evolution of copper single crystals at room and elevated temperatures	7
Grain boundary migration and Zener pinning in a nanocrystalline Cu–Ag alloy	7
Boundary plane-oriented grain boundary model generation	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
A new framework for the assessment of model probabilities of the different crystal plasticity models for lamellar grains in α+β Titanium alloys	6
Segregation of hydrogen and vacancies at the Σ5(210)[001] symmetric tilt grain boundary in Ni and influence on cohesion	6
Sintering of alumina nanoparticles: comparison of interatomic potentials, molecular dynamics simulations, and data analysis	6
Influence of transition group elements on the stability of the γ″-phase in nickelbase alloys	6
Investigation of partial dislocations fluctuations yields dislocation core parameters	6
Explicit temperature coupling in phase-field crystal models of solidification	6
Dislocation nucleation mechanisms during nanoindentation of concentrated FeNiCr alloys: unveiling the effects of Cr through molecular simulations	6
A variational fast Fourier transform method for phase-transforming materials	6
Efficient determination and evaluation of steady-state thermal–mechanical variables generated by wire arc additive manufacturing and high pressure rolling	6
Dislocation precipitate bypass through elastically mismatched precipitates	6
Strain hardening in molecular crystal cyclotetramethylene-tetranitramine (β-HMX): a theoretical evaluation	6
Developing a multilateral-based neural network model for engineering of high entropy amorphous alloys	6
Interfacial dislocation network in precipitation strengthened alloys during creep: a discrete dislocation dynamics (DDD) study in three dimensions	6

A continuous dynamic recrystallization constitutive model combined with grain fragmentation and subgrain rotation for aluminum alloy 2219 under hot deformation	6
Effect of void in deformation and damage mechanism of single crystal copper: a molecular dynamics study	5
Interaction between impurity elements (C, N and O) and hydrogen in hcp-Zr: a first-principles study	5
Micromechanical finite element analysis of effect of multilayer interphase on crack propagation in SiC/SiC composites	5
Defect, temperature, and strain effects on lattice heat conductivity of egg-tray graphene	5
A novel 3D anisotropic Voronoi microstructure generator with an advanced spatial discretization scheme	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
Numerical microstructure model of NiTi wire reconstructed from 3D-XRD data	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
Dynamic model for an ensemble of interacting irradiation-induced defects in a macroscopic sample	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
A Monte Carlo approach to simulate dendritic microstructures during binary alloy solidification	5
Formation and dissociation of shear-induced high-energy dislocations: insight from molecular dynamics simulations	5
Free energy calculation of crystalline solids using normalizing flows	5
Molecular dynamics analysis of the low-temperature shock behavior of the CoCrFeMnNi high-entropy alloy	4
Dislocation evolution during additive manufacturing of tungsten	4
A computational framework for modeling and simulating vibrational mode dynamics	4
Emergence of directionally-anisotropic mobility in a faceted Ʃ11 ⟨110⟩ tilt grain boundary in Cu	4
Physics of molecular deformation mechanism in 6H-SiC	4
Deformation mechanism of copper reinforced by three-dimensional graphene under torsion and tension	4
Wrinkles-assisted nanocrystalline formation and mechanical properties of wrinkled graphene/aluminum matrix composites	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
Entropy of kink pair formation on screw dislocations: an accelerated molecular dynamics study	4
Numerical investigation of the effect of rate-sensitivity, non-octahedral slip and grain shape on texture evolution during hot rolling of aluminum alloys	4
Tuning critical resolved shear stress ratios for bcc-titanium Ti21S via an automated data analysis approach	4
Multiphase-field modeling of temperature-driven intermetallic compound evolution in an Al–Mg system for application to solid-state joining processes	4
Molecular dynamics simulations of phospholipid bilayer mechanoporation under different strain states—a comparison between GROMACS and LAMMPS	4
Polycrystal plasticity with grain boundary evolution: a numerically efficient dislocation-based diffuse-interface model	4
On the effect of supercell size and strain localization in computational tensile tests	4
Phase field simulation of the void destabilization and splitting processes in interconnects under electromigration induced surface diffusion	4
Slip band formation in low and high solute aluminum: a combined experimental and modeling study	4
Setting the stage for materials simulation using acoustic metamaterials digital quantum analogue computing platforms	4
Modelling the interactions and diffusion of NO in amorphous SiO₂	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
Data-oriented description of texture-dependent anisotropic material behavior	4
Impact of a strong temperature gradient on grain growth in films	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
Nanoindentation in cyclotetramethylene tetranitramine (β-HMX) single crystals: the effect of pressure-sensitivity	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
Monte Carlo-Discrete Dislocation Dynamics: a technique for studying the formation and evolution of dislocation structures	4
Effect of loading orientation on plasticity in nano-laminated CoNiCrFeMn dual-phase high-entropy alloy: a molecular dynamics study	4
Crystalline structure and grain boundary identification in nanocrystalline aluminum using K-means clustering	4