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 2020-11-01 to 2024-11-01.)

Article	Citations
Computer simulation of microstructure development in powder-bed additive manufacturing with crystallographic texture	41
FFT based approaches in micromechanics: fundamentals, methods and applications	41
Mobility of dislocations in FeNiCrCoCu high entropy alloys	26
Roadmap on electronic structure codes in the exascale era	24
Study on the atomic removal behavior and damage formation mechanism of nano cutting copper–nickel alloy with diamond tool	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	21
Numerical investigation of eco-friendly MASnI₃ perovskite-based solar cell: effect of defect density and hole transport layer	19
Parallel simulation via SPPARKS of on-lattice kinetic and Metropolis Monte Carlo models for materials processing	19
Computational compound screening of biomolecules and soft materials by molecular simulations	17
Coupling crystal plasticity and stochastic cluster dynamics models of irradiation damage in tungsten	17
Coarse-grained modeling of crystals by the amplitude expansion of the phase-field crystal model: an overview	17
Estimation of solid-state sintering and material parameters using phase-field modeling and ensemble four-dimensional variational method	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	16
Solidification dynamics in metal additive manufacturing: analysis of model assumptions ^*	16
Capturing shrinkage and neck growth with phase field simulations of the solid state sintering	15
Mesoscale strain and damage sensing in nanocomposite bonded energetic materials under low velocity impact with frictional heating via peridynamics	14
Effectiveness of smearing and tetrahedron methods: best practices in DFT codes	14
A computational building block approach towards multiscale architected materials analysis and design with application to hierarchical metal metamaterials	14
Crystal plasticity modeling of non-Schmid yield behavior: from Ni₃Al single crystals to Ni-based superalloys	14
Numerical modeling of the magnetic response of interacting superparamagnetic particles to an ac field with arbitrary amplitude	14
Molecular dynamics simulations of screw dislocation mobility in bcc Nb	14
A generalizable machine learning potential of Ag–Au nanoalloys and its application to surface reconstruction, segregation and diffusion	13
Investigating the naturally occurring forms of TiO₂ on electronic and optical properties using OLCAO-MGGA-TBO9: a hybrid DFT study	13
Phase-field simulation of crack propagation in quasi-brittle materials: COMSOL implementation and parameter sensitivity analysis	12
Modeling of microscale internal stresses in additively manufactured stainless steel	12

A level set approach to simulate grain growth with an evolving population of second phase particles	12
A modified embedded-atom method interatomic potential for bismuth	11
Synergetic effect of Si addition on mechanical properties in face-centered-cubic high entropy alloys: a first-principles study	11
Anisotropic strength behavior of single-crystal TATB	11
Automated image analysis for quantification of materials microstructure evolution	11
Automated assessment of a kinetic database for fcc Co–Cr–Fe–Mn–Ni high entropy alloys	11
Crystal–melt coexistence in fcc and bcc metals: a molecular-dynamics study of kinetic coefficients	11
Hydrodynamic phase field crystal approach to interfaces, dislocations, and multi-grain networks	11
Atomic level simulations of the phase stability and stacking fault energy of FeCoCrMnSi high entropy alloy	10
Designing hexagonal close packed high entropy alloys using machine learning	10
Design of Menger sponge fractal structural NiTi as bone implants	10
Molecular insights into shock responses of amorphous polyethylene	10
Evaluation of grain boundary energy, structure and stiffness from phase field crystal simulations	10
Stepwise modelling method for post necking characterisation of anisotropic sheet metal	10
A hybrid approach for the efficient computation of polycrystalline yield loci with the accuracy of the crystal plasticity finite element method	9
Ultrafast laser matter interactions: modeling approaches, challenges, and prospects	9
High entropy alloy strengthening modelling	9
Coarse-grained molecular dynamics simulation of cis-1,4-polyisoprene with silica nanoparticles under extreme uniaxial tension	9
A continuous dynamic recrystallization constitutive model combined with grain fragmentation and subgrain rotation for aluminum alloy 2219 under hot deformation	9
Computational study of crystal defect formation in Mo by a machine learning molecular dynamics potential	9
Dislocation nucleation mechanisms during nanoindentation of concentrated FeNiCr alloys: unveiling the effects of Cr through molecular simulations	9
Time-scale investigation with the modified phase field crystal method	8
Prediction of static strength properties of carbon fiber-reinforced composite using artificial neural network	8
Atomistic simulation and interatomic potential comparison in α-Al₂O₃: lattice, surface and extended-defects properties	8
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	8
Strain hardening in molecular crystal cyclotetramethylene-tetranitramine (β-HMX): a theoretical evaluation	8
Atomistic modeling of radiation damage in crystalline materials	8
Derivation and analysis of a phase field crystal model for a mixture of active and passive particles	8
Realization of controllable multifunctionality by interfacial engineering: the case of silicene/hBN van der Waals heterostructure	8
Effect of loading orientation on plasticity in nano-laminated CoNiCrFeMn dual-phase high-entropy alloy: a molecular dynamics study	8
A computational framework for modeling and simulating vibrational mode dynamics	7
Data-mining of dislocation microstructures: concepts for coarse-graining of internal energies	7
Dislocation precipitate bypass through elastically mismatched precipitates	7
Shock response and defect evolution of copper single crystals at room and elevated temperatures	7
Impact of a strong temperature gradient on grain growth in films	6
Dislocation evolution during additive manufacturing of tungsten	6
Molecular dynamics simulations of phospholipid bilayer mechanoporation under different strain states—a comparison between GROMACS and LAMMPS	6
Influence of transition group elements on the stability of the γ″-phase in nickelbase alloys	6
Explicit temperature coupling in phase-field crystal models of solidification	6
Effect of tortuosity, porosity, and particle size on phase-separation dynamics of ellipsoid-like particles of porous electrodes: Cahn–Hilliard-type phase-field simulations	6
A phase field model to simulate crack initiation from pitting site in isotropic and anisotropic elastoplastic material	6
The impact of heterogeneous microstructural features on crystal plasticity modeling of plastic anisotropy	6
Free energy calculation of crystalline solids using normalizing flows	6
Efficient determination and evaluation of steady-state thermal–mechanical variables generated by wire arc additive manufacturing and high pressure rolling	6
Interfacial dislocation network in precipitation strengthened alloys during creep: a discrete dislocation dynamics (DDD) study in three dimensions	6
Buckling instability and compressive deformation of Ni-Co-Cr medium-entropy alloy nanotubes	6
Prediction of various defects and material flow behavior during dissimilar FSW of DH36 shipbuilding steel and marine grade AA5083 using FE-based CEL approach	6
Developing a multilateral-based neural network model for engineering of high entropy amorphous alloys	6
Defect, temperature, and strain effects on lattice heat conductivity of egg-tray graphene	6
Segregation of hydrogen and vacancies at the Σ5(210)[001] symmetric tilt grain boundary in Ni and influence on cohesion	6

Formation and dissociation of shear-induced high-energy dislocations: insight from molecular dynamics simulations	6
A variational fast Fourier transform method for phase-transforming materials	6
Boundary plane-oriented grain boundary model generation	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
Machining mechanism of polycrystalline nickel-based alloy under ultrasonic elliptical vibration-assisted cutting	6
Molecular dynamics analysis of the low-temperature shock behavior of the CoCrFeMnNi high-entropy alloy	6
Modeling and numerical investigation of mechanical twinning in β-HMX crystals subjected to shock loading	5
Simulating intergranular hydrogen enhanced decohesion in aluminium using density functional theory	5
3D phase-field simulations to machine-learn 3D information from 2D micrographs	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
Sintering of alumina nanoparticles: comparison of interatomic potentials, molecular dynamics simulations, and data analysis	5
Energy quadratization Runge–Kutta method for the modified phase field crystal equation	5
On the primary silicon precipitation during the eutectic solidification of Al–Si alloys	5
Deep learning the properties of inorganic perovskites	5
Dynamic model for an ensemble of interacting irradiation-induced defects in a macroscopic sample	5
Wrinkles-assisted nanocrystalline formation and mechanical properties of wrinkled graphene/aluminum matrix composites	5
Composition-based aluminum alloy selection using an artificial neural network	5
Surface energies and relaxation of NiCoCr and NiFeX (X = Cu, Co or Cr) equiatomic multiprincipal element alloys from first principles calculations	5
Interaction between impurity elements (C, N and O) and hydrogen in hcp-Zr: a first-principles study	5
Investigation on edge defect characteristics and electronic transport characteristics of graphene nano cutting	5
Thermal diffusion behavior of Fe/Cu/Ni multilayer coatings: a molecular dynamics study	5
A novel 3D anisotropic Voronoi microstructure generator with an advanced spatial discretization scheme	5
Mechanical characteristics of Ni₅₀Co₅₀/Ni substrate during indentation by molecular dynamics	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
Deformation mechanism of copper reinforced by three-dimensional graphene under torsion and tension	5
Modelling the interactions and diffusion of NO in amorphous SiO₂	5
Modeling and simulations of a nonlinear granular metamaterial: application to geometric phase-based mass sensing	5
Tuning critical resolved shear stress ratios for bcc-titanium Ti21S via an automated data analysis approach	5
Numerical investigation of the effect of rate-sensitivity, non-octahedral slip and grain shape on texture evolution during hot rolling of aluminum alloys	5
Enhancing mechanical performance of Al_0.3CoCrFeNi HEA films through graphene coating: insights from nanoindentation and dislocation mechanism analysis	5
Atomic simulation for the effect of nano-cutting parameters on the 3D surface morphology of polycrystalline γ-TiAl alloy	5
Generalizing the Gurson model using symbolic regression and transfer learning to relax inherent assumptions	5
Nanoindentation in cyclotetramethylene tetranitramine (β-HMX) single crystals: the effect of pressure-sensitivity	5
Fatigue life prediction of the additively manufactured specimen	5
Elasticity versus phase field driven motion in the phase field crystal model	4
Impact of local chemical ordering on deformation mechanisms in single-crystalline CuNiCoFe high-entropy alloys: a molecular dynamics study	4
Molecular dynamics study of fatigue behavior of nickel single-crystal under cyclic shear deformation and hyper-gravity condition	4
Focusing the latent heat release in 3D phase field simulations of dendritic crystal growth	4
Monte Carlo-Discrete Dislocation Dynamics: a technique for studying the formation and evolution of dislocation structures	4
A shear modified GTN model based on stress degradation method for predicting ductile fracture	4
Phase-field simulation of Cu enriched nanoparticles with variation of defects migration energy under neutron irradiation	4
Simulation of pit interactions of multi-pit corrosion under an anticorrosive coating with a three-dimensional cellular automata model	4
Physics of molecular deformation mechanism in 6H-SiC	4
A first principles investigation of ternary and quaternary II–VI zincblende semiconductor alloys	4
A first-principles and machine learning combined method to investigate the interfacial friction between corrugated graphene	4
A quantitative criterion for predicting solid-state disordering during biaxial, high strain rate deformation	4
On the effects of strain gradients on spinodal decomposition	4
A molecular dynamics study on the local mobility of cis-polyisoprene within the mixed glassy/rubbery states induced by graphene planes	4
First-principles calculation of atomic structure, stability and electronic structure of TaB₂/SiC interface	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
Severe deformation-induced microstructural heterogeneities in Cu₆₄Zr₃₆ metallic glass	4
Phase-field modeling of nanostructural evolution in physical vapor deposited phase-separating ternary alloy films	4
Phase field simulation of the void destabilization and splitting processes in interconnects under electromigration induced surface diffusion	4
Performance evaluation of peanut-shaped tubular auxetics with enhanced stiffness: a finite element study	4
Slip band formation in low and high solute aluminum: a combined experimental and modeling study	4
A systematic investigation on quaternary NbTiZr-based refractory high entropy alloys using empirical parameters and first principles calculations	4
Deep neural networks based predictive-generative framework with data augmentation for designing composite materials	4
Development of 2NN MEAM potential for Fe–Al and atomistic investigation of surface and interface properties of the inhibition layer in galvanized Fe	4
Entropy of kink pair formation on screw dislocations: an accelerated molecular dynamics study	4
Mechanics of AlCuNiTi alloy orthogonal micro-cutting	4
Study on interfacial leakage characteristics of rubber sealing under temperature cycle conditions in PEM fuel cell	4
First-principles and machine learning modeling on adsorption of atmospheric gases on two-dimensional Ruddlesden–Popper halide perovskite surface	4
Polycrystal plasticity with grain boundary evolution: a numerically efficient dislocation-based diffuse-interface model	4
Setting the stage for materials simulation using acoustic metamaterials digital quantum analogue computing platforms	4
Implementing a non-local lattice particle method in the open-source large-scale atomic/molecular massively parallel simulator	4