Computational Materials Science

Article	Citations
2D-diffractogram analysis: Kinematic-diffraction simulator for neural-network training-data generation	174
Exploring the necessary complexity of interatomic potentials	99
Mixing the transition metals in transition metal diborides	77
Editorial Board	73
Magnetic field and strain effects in Janus-like Weyl semimetals MoTeSe with four Weyl points	68
Phase-field modelling of electromigration-induced intergranular slit propagation in metal interconnects	64
Forward to the rising stars virtual special issue of computational materials science	63
Performance of different traditional and machine learning-based atomistic potential functions in the simulation of mechanical behavior of Fe nanowires	61
Chemo-thermomechanical behaviors of Enzyme-degradable shape memory composite and its heat-enzyme triggered shape memory properties	61
Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study	59
Janus Zn3CdC2 and ZnCd3C2 monolayers in carbides: A first-principles study	57
Crystal stabilities and electronic properties of thorium silicide under ambient conditions and high pressures from a first-principles study	56
Atomistic aspects of the temperature effect on fracture toughness of a silicon single crystal	56
Temperature effect on irradiation damage in equiatomic multi-component alloys	54
High pressure and high temperature behaviour of alkali-halide fluorite CaF2 for technological applications	54
Quantum defects in BeO layered materials	53
Dislocation activity in aluminum at ultra-high strain rates: Atomistic investigation and continuum modeling	52
The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems: A first-principles study	51
Investigation of pressure impact on physical characteristics of FeSe chalcogenide superconductor: Insights from first principles calculation	50
A computational investigation of electron transport in defected Cu thin films	50
Mechanical property prediction of random copolymers using uncertainty-based active learning	48
Unraveling the dynamics of stacking fault nucleation in ceramics: A case study of aluminum nitride	48
Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite	47
Emulating microstructural evolution during spinodal decomposition using a tensor decomposed convolutional and recurrent neural network	46
Twinning and antitwinning in body-centered cubic metals	46

Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals	46
Multiphase-field simulation of the solution heat treatment process in a Ni-based superalloy	45
Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes	44
Optimization of β-Ga2O3 photocathode performance based on first-principles calculations	43
Prediction of the strength of aged Al-Cu alloys with non-hybrid and hybrid {1 0 0}Al plates	43
Optimized deep networks for the classification of nanoparticles in scanning electron microscopy imaging	42
Neural network molecular dynamics study of LiGe2(PO4)3: Investigation of structure	42
Toward diverse polymer property prediction using transfer learning	41
Controllable product selectivity and reaction paths in CO2 electroreduction: A study of density functional theories of small Cu M clusters	41
Electronic and optical properties of Yb-based 1-2-20 materials	39
The hardness and electrical conduction in TiB2 and MgB2: Computational insights	39
Stochastic modelling of 3D fiber structures imaged with X-ray microtomography	39
Rapid screening of high-entropy alloys using neural networks and constituent elements	39
The structural exploration of thermodynamics and dynamics in Ti-Ni liquid by ab initio molecular dynamics simulation	39
Molecular dynamics simulations of lanthanum chloride by deep learning potential	38
Local ordering and interatomic bonding in magnetostrictive Fe	38
Effect of irradiation damage on the tensile deformation of α-zircon	38
First-principles study on Ga interactions with Pu surfaces and δ-Pu	37
Modeling of irradiation-induced microstructure evolution in Fe: Impact of Frenkel pair distribution	37
Existence of two-dimensional hole gas at the interface of Bi(Zn, Ti)O	37
A mesoscopic model for the simulation of dynamic mechanical properties of filled elastomers: Filled binary polymer blends	37
Nickel-based polycrystalline superalloy composition design framework based on non-dominated sorting genetic algorithm II	36
Scalable morphological accessibility of complex microstructures	36
Sensitivity of local cyclic deformation in lath martensite to flow rule and slip system in crystal plasticity	36
Tunable indirect to direct band gap transition of Fe2	36
Structural, electronic, and optoelectronic properties in hybrid system Cs2Sn(I1−xBrx)6: DFT-based study	36
Calculation of thermomagnetic properties using first-principles density functional theory	35
Influence of surface energy anisotropy on nucleation and crystallographic texture of polycrystalline deposits	35
Impact of van der Waals corrected functionals on monolayer GeSe polymorphs: An in-depth exploration	35
First principles study on the structural, electronic, and thermophysical properties of BiFeO3	35
Dimensionality and strain-dependent properties of Orthorhombic (100) NaTaO3 thin films: A comprehensive DFT investigation	35
Planar Fe:WS2/WS2/Fe:WS2 tunnel junction: Giant magnetoresistance and perfect spin filtering	35
Ab initio calculations and empirical potential assessments of the energy and structure of symmetric tilt grain boundaries in tungsten	35
Spin polarization and band alignments in the KCaN2	35
Local wrinkles of van der Waals heterostructures under nanoindentation	34
Automated identification and tracking of deformation twin structures in molecular dynamics simulations	33
Polymer informatics: Expert-in-the-loop in QSPR modeling of refractive index	33
Deep learning inter-atomic potential for irradiation damage in 3C-SiC	33
Modeling sputtering deposition of MoS2	32
A machine learning approach to predict the structural and magnetic properties of Heusler alloy families	32
Assessing the unsaturated transport and adsorption properties of ions in nanopores of realistic hydrated-calcium-silicate gel using molecular dynamics simulations	32
First-principles study of radiation defects in silicon	32
Biased screening for multi-component materials with Structures of Alloy Generation And Recognition (SAGAR)	32
Structural and rheological properties of CuZrAl metallic glasses under pressure preloading	31
Morphological evolution of γ' and γ'' precipitation in a model superalloy: Insights from 3D phase-field simulations	31
Segregation behavior of alloying elements and its effects on stacking fault of γ′ phase in Ni-based superalloys: First-principles study	31
Ab initio based interface characterization of non-magnetic FCC metals	31
Evaluating the influence of non-glide strain on prismatic dislocation in Mg using density functional theory calculations and the Peierls–Nabarro model	31
Accelerated discovery of single-phase refractory high entropy alloys assisted by machine learning	31
The exploration of physical properties of 2D MXenes M3N2 (M= Ti, Hf, Zr, Mo) through the first principles approach: The energy harvesting materials	31

Predicting nucleation textures in interstitial-free steel: Combined effect of oriented nucleation theory and strain-induced boundary migration	31
Accurate prediction of crystal structures and electronic structures of transition metal compounds using SCAN+U in a linear response approach	30
Theoretical and molecular dynamics studies of critical resolved shear stress for rhombohedral twinning of sapphire	30
Room temperature dislocation loop dynamics in body-centered cubic refractory multi-principal element alloys	30
Effect of carboxyl group introduction and graft modification on the thermal properties and Fe wall adsorption performance of HNBR	29
Exciton-optical phonon coupling in non-spherical quantum dots: A resonant Raman study of InP/ZnSe nanocrystals	29
Pt3Zr alloy as a protective coating against oxidation and hydrogen attack on Zr-based components in nuclear reactors	29
Atomic mechanisms of oxidative behavior of ferrochromium alloys by water-oxygen environment	29
Activation energy of homogeneous nucleation of Zr hydride: Density functional theory calculation	28
Structural prediction based on CALYPSO and theoretical calculation of mechanical and electrical properties of BAs compounds	28
Modified extended Finnis Sinclair potential for cubic crystal metal	28
Stochastic model and simulation of GaN nanowires formation characterized by long incubation time followed by burst nucleation and growth	28
First-Principles study for the influence of ion vacancies on the doped Cr3+ and transition dipole moment in anti-perovskite structure La3(SiN2O2)N	27
The effect of loading modes on the strain-dependent energy gap of CdTe quantum dots: A first-principles study	27
Investigating the effect of C3N membrane geometry on the separation and selectivity of gases	27
Role of vibrational entropy in impurity segregation at grain boundaries in bcc iron	27
First principles study of the structure and properties of Nb-Sn alloys under high pressure	27
Mechanism of complete dehydrogenation of ammonia borane in electrochemical alkaline environment	27
Influence of hydrogen isotopes on vacancy formation and antisite defect diffusion in palladium and vanadium metals	27
pySSpredict: A python-based solid-solution strength prediction toolkit for complex concentrated alloys	27
A machine-learning interatomic potential to understand primary radiation damage of silicon	27
Maximising mechanical properties of aluminium alloys by microstructural optimisation using a coarsened surrogate model	27
Mechanisms of ethanol dehydration to ethylene on γ-Al2O3（100）and (110C): A combined DFT and KMC study	26
Impurity point defects in Mg doping Al0.5Ga0.5N: A first principles study	26
Multiscale calculation of carrier mobility in organic solids through the fine-tuned kinetic Monte Carlo simulation	26
Stable single layer structures of aluminum oxide: Vibrational and electronic characterization of magnetic phases	26
An automated approach for developing neural network interatomic potentials with FLAME	26
Predicting the graphitization and mechanical properties of pyrolyzed carbyne polymers	26
Numerical modeling of dendrite growth in a steady magnetic field using the two relaxation times lattice Boltzmann-phase field model	26
A two-step optimization approach for structures investigation of Pd-Ir bimetallic nanoclusters	26
Investigation of the atomistic behavior in nanofinishing single-crystal aluminium nitride with hydroxyl radical ∙OH environment	26
Molecular dynamics study on the crack propagation in carbon doped polycrystalline boron-nitride nanosheets	26
A stochastic framework for evolving grain statistics using a neural network model for grain topology transformations	26
Machine-learning enhanced thermal stability investigation of single Shockley stacking faults in 4H-SiC	25
Molecular dynamics simulation unveiling anion charge and lattice volume dependent Li ion diffusion in lithium compounds	25
Effect of Σ5(2 1 0)[0 0 1] symmetric tilt grain boundary on the compatibility between iron and liquid lithium: Atomistic simulations	25
Predicting properties of high entropy carbides from their respective binaries	25
Anisotropic physics-regularized interpretable machine learning of microstructure evolution	25
Editorial Board	25
Theoretical exploration of ternary nitrides for high-efficiency ferroelectric photovoltaics	25
Effects of chemical complexity on the initial oxidation resistance of HfC1−N ceramics	25
Molecular dynamics simulation of oxidation growth of ZnO nanopillars	25
C4N	25
Magnetic characteristics and magnetocaloric effect of polyphenylene dendrimer bilayers: RKKY exchange interactions with a variety of non-magnetic layers	24
Machine learned interatomic potentials for modeling interfacial heat transport in Ge/GaAs	24
Finite-temperature atomistic and continuum stress fields of coherent precipitates with a small lattice misfit	24
Development of charge-transfer interatomic potential for O-Fe-P-Zn systems and its application to tribochemical reactions between ZnDTP-derived tribofilm and iron oxide	24
All-atom molecular dynamics simulation of acrylamide-based triblock copolymers with thermal responsive end blocks in a mixed salt solution containing divalent cations	24
Mechanistic insights into the electrical properties of Ti3C2T2/WS2 (T = F, O, OH) interfaces tuned by functional groups	24
Structural and thermal-mechanical properties of Ln3Ta5O15 (Ln = Ce, Pr, Nd, Sm, Eu, Gd, Tb) for thermal barrier coatings	24
Editorial Board	24
First-principles XANES simulation for oxygen-related defects in Si-O amorphous materials	24
Editorial Board	24
Interfacial thermal resistance in stanene/ hexagonal boron nitride van der Waals heterostructures: A molecular dynamics study	24
Deep-learning potential molecular dynamics simulations of the structural and physical properties of rare-earth metal scandium	24
An unconditionally energy-stable second-order time-accurate numerical scheme for the coupled Cahn–Hilliard system in copolymer/homopolymer mixtures	24
Effect of change in number of electrons to optical properties and surface plasmon resonance of noble metals	24
Elastic investigation for the existence of B33 phase in TiNi shape memory alloys using atomistically informed Eshelby’s ellipsoidal inclusion	23
Permeability prediction of complex porous materials by conjugating generative adversarial and convolutional neural networks	23
A two-step data augmentation method based on generative adversarial network for hardness prediction of high entropy alloy	23
Prediction of the effective viscoelastic properties of polymer-based microstructure with randomly-placed linear elastic inclusions using convolutional neural network	23
Layer-dependent structure-optoelectronic property relationships for two-dimensional ruddlesden-popper phase (BA)2Csn−1PbnBr3n+1 perovskites	23
Self-consistent charge density functional tight-binding (SCC-DFTB) parameterization and validation for Ti50Pd50-XRuX alloys	23
ExaCA: A performance portable exascale cellular automata application for alloy solidification modeling	23
High-throughput assessment of stability and mechanical properties of medium- and high-entropy carbides: Bridging empirical criteria and ab-initio calculations	23
Bipolar ferromagnetic semiconductor with large magnetic moment: EuGe2 monolayer	23
A surface-mesh gradation tool for generating gradated tetrahedral meshes of microstructures with defects	23
ReaxFF molecular dynamics simulation of single-crystalline silicon plasma polishing and subsurface damage removal	23
A review on two-dimensional (2D) magnetic materials and their potential applications in spintronics and spin-caloritronic	23
Multi-fidelity machine learning models for structure–property mapping of organic electronics	22
Alkali-free aluminoborosilicate glass with high elastic modulus and low thermal expansion coefficient designed by structure gene modeling: Molecular dynamics simulations	22
A review on the application of lattice Boltzmann method for melting and solidification problems	22
Atomistic investigation of modulating structural heterogeneities to achieve strength-ductility synergy in metallic glasses	22
Molecular dynamics simulation study to evaluate mechanical properties of plumbene using bending, oscillation and equilibrium MD approaches	22
Introduction to elastically isotropic β-Ti alloys	22
Adaptive loss weighting for machine learning interatomic potentials	21
Molybdenum segregation at grain boundaries in a nanograined Ni-Mo alloy: Implications for yielding behavior and plastic deformation modes	21
Unveiling the CO2	21
On the construction of an efficient finite-element solver for phase-field simulations of many-particle solid-state-sintering processes	21
Molecular dynamics simulation of friction coefficient of Fe-Al during lubrication	21

Electrons trapped in graphene magnetic quantum dots with mass term	21
High-throughput screening of H2 production catalysts from doped In2SSe monolayer: Valence electrons-based descriptor	21
Comprehensive evaluation of structural stability and optoelectronic performance of double perovskites Cs2AuMCl6 (M = Sb, Bi): Insights from theoretical perspectives	21
Molecular simulation-based developer screening for molecular glass photoresists	21
Effect of rigid body motion in phase-field models of solid-state sintering	21
Mining the relationship between microstructural characteristics and dynamic compression properties of dual-phase titanium alloys via data-driven random forest and finite element simulation	21
Molecular dynamics and first-principles investigation of tribological behaviors of black phosphorus-coated substrates	21
Sulfur dioxide adsorption on the BaTiO3(001)-2x2 surface: DFT study	21
Fully-coupled continuum damage model for simulation of plasticity dominated hydrogen embrittlement mechanisms	21
Computationally developed acrylated epoxidized methyl ester based pressure-sensitive adhesives	21
SGNN-T: Space graph neural network coupled transformer for molecular property prediction	21
Investigation into the strength of β-Sn/α-CoSn3 and Co/α-CoSn3 interfaces with Ni-doped α-CoSn3 using first-principles calculations	20
Martensite formation during heating from cryogenic temperatures – A phase-field study	20
Nanolevel friction behavior of carbon nanotube/epoxy nanocomposite coating under the effect of different temperature using molecular dynamics simulation	20
Tuning the mechanical anisotropy of biphenylene by boron and nitrogen doping	20
Utilizing soft labels of Convolutional Neural networks for predicting quantum transmission probability: An application to high-dimensional data prediction	20
Multi-scale analysis of thermoelastic properties of graphene foam/PDMS composites	20
First-principles studies of the concentration-dependent tritium diffusion in the zirconium hydrides with and without Sn impurity	20
A thermal fluctuation-based nucleation method for phase-field models	20
Excellent p-type conductivity of β-CsPbI3 with defect Pb vacancy: First-principles	20
First-principles investigation of hydrogen interaction with Cu/WC interface	20
Simulation studies of the stability and growth kinetics of Pt-Sn phases using a machine learning interatomic potential	20
Geometric and electronic properties of two kinds of CrO2 magnetic monolayers: D3d and D2h phases	20
Monte-Carlo modeling of phonon thermal transport using DFT-based anisotropic dispersion relations over the full Brillouin zone	20
Transfer learning for predicting reorganization energy	20
Coalescence-enhanced melting in the incipient stage of surface melting	20
Grain and grain boundary segmentation using machine learning with real and generated datasets	20
Adaptive neuro-fuzzy inference system approach for tensile properties prediction of LPDC A357 aluminum alloy	20
Dislocation emission and propagation under a nano-indenter in a model high entropy alloy	19
Monte Carlo simulation of solution polymerization of butyl acrylate over a wide range of temperatures	19
Incorporation of indium into GaN layers in the context of MOVPE thermodynamics and growth – Ab initio studies	19
Evaluation and screening of porous materials containing fluorine for carbon dioxide capture and separation	19
An analytical method to quantify the statistics of energy landscapes in random solid solutions	19
Advanced machine learning analysis of radiation hardening in reduced-activation ferritic/martensitic steels	19
Atomistic study of irradiation-induced plastic and lattice strain in tungsten	19
Small-angle X-ray scattering simulations on a single Pt nanoparticle system: An analysis of structural characteristics	19
First principle calculation of thermal conversion properties of W-Al2O3 based solar selective absorbing coating	19
High-efficient helium purification through a novel Si-PWN zeolite membrane: Insights from molecular simulations	19
An ab initio molecular dynamics study on Ti2AlN(0001) surfaces	19
Two-dimensional ferroelectric heterostructures for overall water-splitting from DFT aspects	19
Molecular statistics: A novel computationally efficient modeling approach to simulate thermodynamic properties of solid materials up to the melting point	19
Retraction notice to “Modeling fracture toughness of functionally graded steels in crack arrester configuration” [Comput. Mater Sci. 50(4) (2011) 1578–1586]	19
Editorial Board	19
Molecular dynamics study of graphene-coated reinforced tribomechanical properties: Hard versus soft substrates	19
Configuration defects-induced energy loss of a self-shrinking nanonetwork under cyclic biaxial stretching-shrinking	19
How asymmetric chirality and chain density affect chain stiffness of polymer melts	18
Multi-model Monte Carlo estimation for crystal plasticity structure–property simulations of additively manufactured metals	18
Batch active learning for accelerating the development of interatomic potentials	18
Ultrafast processes simulation under femtosecond laser irradiation of Gallium Nitride thin films	18
Multi-task learning of solute segregation energy across multiple alloy systems	18
A consistent phase field model for brittle fracture with new crack driving force	18
Enhancing the high-temperature constitutive modeling of In706 superalloy using advanced artificial neural networks and attentive staged optimization algorithm	18
Machine learning-aided reparameterization of a united atom model for chemically intricate polymer networks subjected to large tensile deformation	18
Microscopic deformation mechanism of inelasticity in graphene foams under quasi-static tension and compression	18
Predicting solid–liquid interfacial characteristics during rapid solidification	18
Novel single layers of holey crystalline strcutures of Hf	18
Machine Learning-Assisted design of boron and nitrogen doped graphene nanosheets with tailored thermomechanical properties	18
Miakhs carbon allotropes: Three novel two-dimensional carbon allotropes with sp2 + sp3 hybridized network	18
Editorial Board	18
Molecular dynamics study on transport process of membrane separation for carbon dioxide capture	18
Hydrogen and water interactions with CrMnFeCoNi alloy from density functional theory calculations	18
Ab initio molecular dynamics study of interactions between isolated polyhedral oligomeric silsesquioxane trisilanols and aluminum	18
Mechanical and electronic properties of transition metal hexa-nitrides in hexagonal structure from density functional theory calculations	18
Atomic sizes of Cu and Au in Cu-Au solid solution and the lattice relaxation effects on disorder-Cu3Au phase equilibria	18
Virtual reassembling of 3D fragments for the data-driven analysis of fracture mechanisms in multi-component materials	18
Substitution effect in the graph model of polymerisation parametrised by atomistic simulations	18
Electronic properties of InSe/CNT heterojunctions with the modulation of electric field and vacancy defects	18
Development of neural network potential for MD simulation and its application to TiN	18
Structure and lattice thermal conductivity of grain boundaries in silicon by using machine learning potential and molecular dynamics	18
Investigating the effect of chemical structures on water sorption and diffusion in amine-cured epoxy resins by molecular dynamics simulations	18
Inverse analysis of anisotropy of solid-liquid interfacial free energy based on machine learning	18
Predictive potential of eigenvalues-based graphical indices for determining thermodynamic properties of polycyclic aromatic hydrocarbons with applications to polyacenes	18
DA-VEGAN: Differentiably Augmenting VAE-GAN for microstructure reconstruction from extremely small data sets	18
DFT-1/2 for ionic insulators: Impact of self-energy potential on band gap correction	18
Establishing a data-driven strength model for β-tin by performing sym	18
Size and stoichiometric dependence of thermal conductivities of In Ga N: A molecular dynamics study	18
Domain-knowledge-oriented data pre-processing and machine learning of corrosion-resistant γ-U alloys with a small database	17
Erratum to ‘The effects of introducing elasticity using different interpolation schemes to the grand potential phase field model’ [Comput. Mater. Sci. 183 (2020) 109790]	17
Integrated approach of coarse-grained molecular dynamics calculations and machine learning for understanding mechanical properties of filler-filled polymer models	17
Multiscale Concurrent Atomistic-Continuum (CAC) modeling of multicomponent alloys	17
Demagnetization field simulation in hexagonal magnetic materials via Fast Fourier Transform	17
Application of scalar auxiliary variable scheme to phase-field equations	17
Multi-phase-field simulation of D019-χ transformation in Co-Al-W superalloy with L12-γ′ + fcc-γ phases	17
Modeling of stoichiometric phases in off-eutectic compositions of directional solidifying NbSi-10Ti for phase-field simulations	17
Yielding transition in stable glasses periodically deformed at finite temperature	17
Analytical characterization of the dynamic response of viscoelastic metamaterials	17
Atomistic simulation for initiation of crystal slip deformation from surface of nanoscale copper single-crystal nanowires	17
Molecular dynamics simulations of neutron induced collision cascades in Zr — Statistical modelling of irradiation damage and potential applications	17
Thermodynamic calculations using reverse Monte Carlo: A computational workflow for accelerated construction of phase diagrams for metal hydrides	17
Molecular dynamic simulations evaluating the effect of the stacking fault energy on defect formations in face-centered cubic metals subjected to high-energy particle irradiation	17
Effects of radiation and temperature on displacement cascades in 4H-SiC: A molecular dynamic study	17
Multiscale simulation of surface-assisted synthesis of 7-armchair graphene nanoribbons	17
Electronic structure and theoretical exfoliation of non-van der Waals carbonates into low-dimensional materials: A case of Y2(CO3)3	17
First-principles investigation of the trivacancy capture cross-section in silicon	17
Vacancy patterns in nitride precipitates and implication to hydrogen trapping and diffusion in high strength steels	17