Computational Materials Science

Article	Citations
Mixing the transition metals in transition metal diborides	101
Editorial Board	87
Magnetic field and strain effects in Janus-like Weyl semimetals MoTeSe with four Weyl points	76
Phase-field modelling of electromigration-induced intergranular slit propagation in metal interconnects	74
Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals	69
Exploring the necessary complexity of interatomic potentials	68
2D-diffractogram analysis: Kinematic-diffraction simulator for neural-network training-data generation	68
The hardness and electrical conduction in TiB2 and MgB2: Computational insights	67
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	62
Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study	61
Janus Zn3CdC2 and ZnCd3C2 monolayers in carbides: A first-principles study	61
Crystal stabilities and electronic properties of thorium silicide under ambient conditions and high pressures from a first-principles study	56
Quantum defects in BeO layered materials	55
A computational investigation of electron transport in defected Cu thin films	54
The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems: A first-principles study	54
Investigation of pressure impact on physical characteristics of FeSe chalcogenide superconductor: Insights from first principles calculation	54
Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite	53
Unraveling the dynamics of stacking fault nucleation in ceramics: A case study of aluminum nitride	53
Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes	51
Optimization of β-Ga2O3 photocathode performance based on first-principles calculations	50
Local wrinkles of van der Waals heterostructures under nanoindentation	49
Prediction of the strength of aged Al-Cu alloys with non-hybrid and hybrid {1 0 0}Al plates	49
Assessing the unsaturated transport and adsorption properties of ions in nanopores of realistic hydrated-calcium-silicate gel using molecular dynamics simulations	48
Ab initio based interface characterization of non-magnetic FCC metals	48

Controllable product selectivity and reaction paths in CO2 electroreduction: A study of density functional theories of small Cu M clusters	47
Optimized deep networks for the classification of nanoparticles in scanning electron microscopy imaging	47
Local ordering and interatomic bonding in magnetostrictive Fe	46
Existence of two-dimensional hole gas at the interface of Bi(Zn, Ti)O	45
First-principles study on Ga interactions with Pu surfaces and δ-Pu	45
Emulating microstructural evolution during spinodal decomposition using a tensor decomposed convolutional and recurrent neural network	44
Temperature effect on irradiation damage in equiatomic multi-component alloys	44
Morphological evolution of γ' and γ'' precipitation in a model superalloy: Insights from 3D phase-field simulations	44
Automated identification and tracking of deformation twin structures in molecular dynamics simulations	43
Sensitivity of local cyclic deformation in lath martensite to flow rule and slip system in crystal plasticity	43
Dislocation activity in aluminum at ultra-high strain rates: Atomistic investigation and continuum modeling	42
High pressure and high temperature behaviour of alkali-halide fluorite CaF2 for technological applications	41
Tunable indirect to direct band gap transition of Fe2	41
Influence of surface energy anisotropy on nucleation and crystallographic texture of polycrystalline deposits	41
The exploration of physical properties of 2D MXenes M3N2 (M= Ti, Hf, Zr, Mo) through the first principles approach: The energy harvesting materials	41
Molecular dynamics simulations of lanthanum chloride by deep learning potential	40
Ab initio calculations and empirical potential assessments of the energy and structure of symmetric tilt grain boundaries in tungsten	40
First-principles study of radiation defects in silicon	40
Electronic and optical properties of Yb-based 1-2-20 materials	39
The role of anodic hydrogen evolution in magnesium alloy corrosion: A multiphase phase-field model approach	38
Neural network molecular dynamics study of LiGe2(PO4)3: Investigation of structure	38
Data-driven prediction of ultimate tensile strength in low alloy steel: A machine learning approach	38
Chemical and oxidation level dependence of mechanical response to uniaxial tensile stress in mono-layered GO nano-flakes	38
Rapid screening of high-entropy alloys using neural networks and constituent elements	37
First principles study on the structural, electronic, and thermophysical properties of BiFeO3	37
Multiphase-field simulation of the solution heat treatment process in a Ni-based superalloy	37
Nickel-based polycrystalline superalloy composition design framework based on non-dominated sorting genetic algorithm II	36
Structural, electronic, and optoelectronic properties in hybrid system Cs2Sn(I1−xBrx)6: DFT-based study	36
Scalable morphological accessibility of complex microstructures	36
A mesoscopic model for the simulation of dynamic mechanical properties of filled elastomers: Filled binary polymer blends	36
Spin polarization and band alignments in the KCaN2	35
Planar Fe:WS2/WS2/Fe:WS2 tunnel junction: Giant magnetoresistance and perfect spin filtering	35
Dimensionality and strain-dependent properties of Orthorhombic (100) NaTaO3 thin films: A comprehensive DFT investigation	35
Calculation of thermomagnetic properties using first-principles density functional theory	35
Room temperature dislocation loop dynamics in body-centered cubic refractory multi-principal element alloys	34
Modeling of irradiation-induced microstructure evolution in Fe: Impact of Frenkel pair distribution	34
Predicting nucleation textures in interstitial-free steel: Combined effect of oriented nucleation theory and strain-induced boundary migration	34
Evaluating the influence of non-glide strain on prismatic dislocation in Mg using density functional theory calculations and the Peierls–Nabarro model	34
Segregation behavior of alloying elements and its effects on stacking fault of γ′ phase in Ni-based superalloys: First-principles study	33
Structural and rheological properties of CuZrAl metallic glasses under pressure preloading	33
Mechanical property prediction of random copolymers using uncertainty-based active learning	33
Modeling sputtering deposition of MoS2	32
Deep learning inter-atomic potential for irradiation damage in 3C-SiC	31
Accelerated discovery of single-phase refractory high entropy alloys assisted by machine learning	31
Pressure-induced phase-transition to Chern insulating state of IA-Mn-VA compounds	31
Impact of van der Waals corrected functionals on monolayer GeSe polymorphs: An in-depth exploration	31
A machine learning approach to predict the structural and magnetic properties of Heusler alloy families	31
Toward diverse polymer property prediction using transfer learning	31
Accurate prediction of crystal structures and electronic structures of transition metal compounds using SCAN+U in a linear response approach	30
The structural exploration of thermodynamics and dynamics in Ti-Ni liquid by ab initio molecular dynamics simulation	30

Effect of carboxyl group introduction and graft modification on the thermal properties and Fe wall adsorption performance of HNBR	30
Effect of irradiation damage on the tensile deformation of α-zircon	30
Pt3Zr alloy as a protective coating against oxidation and hydrogen attack on Zr-based components in nuclear reactors	30
Twinning and antitwinning in body-centered cubic metals	30
First principles study of the structure and properties of Nb-Sn alloys under high pressure	29
First-Principles study for the influence of ion vacancies on the doped Cr3+ and transition dipole moment in anti-perovskite structure La3(SiN2O2)N	29
Exciton-optical phonon coupling in non-spherical quantum dots: A resonant Raman study of InP/ZnSe nanocrystals	29
Structural prediction based on CALYPSO and theoretical calculation of mechanical and electrical properties of BAs compounds	29
Modified extended Finnis Sinclair potential for cubic crystal metal	29
Role of vibrational entropy in impurity segregation at grain boundaries in bcc iron	29
pySSpredict: A python-based solid-solution strength prediction toolkit for complex concentrated alloys	28
Investigating the effect of C3N membrane geometry on the separation and selectivity of gases	28
Influence of hydrogen isotopes on vacancy formation and antisite defect diffusion in palladium and vanadium metals	28
The effect of loading modes on the strain-dependent energy gap of CdTe quantum dots: A first-principles study	28
Mechanisms of ethanol dehydration to ethylene on γ-Al2O3（100）and (110C): A combined DFT and KMC study	27
Molecular dynamics study on the crack propagation in carbon doped polycrystalline boron-nitride nanosheets	27
Impurity point defects in Mg doping Al0.5Ga0.5N: A first principles study	27
Stable single layer structures of aluminum oxide: Vibrational and electronic characterization of magnetic phases	27
Mechanism of complete dehydrogenation of ammonia borane in electrochemical alkaline environment	27
An automated approach for developing neural network interatomic potentials with FLAME	27
Predicting the graphitization and mechanical properties of pyrolyzed carbyne polymers	27
Electrons trapped in graphene magnetic quantum dots with mass term	26
Molecular dynamics simulation of friction coefficient of Fe-Al during lubrication	26
Molecular dynamics simulation of oxidation growth of ZnO nanopillars	26
Editorial Board	26
Predicting properties of high entropy carbides from their respective binaries	26
Numerical modeling of dendrite growth in a steady magnetic field using the two relaxation times lattice Boltzmann-phase field model	26
Atomic mechanisms of oxidative behavior of ferrochromium alloys by water-oxygen environment	26
High-throughput screening of H2 production catalysts from doped In2SSe monolayer: Valence electrons-based descriptor	26
Effect of Σ5(2 1 0)[0 0 1] symmetric tilt grain boundary on the compatibility between iron and liquid lithium: Atomistic simulations	26
Stochastic model and simulation of GaN nanowires formation characterized by long incubation time followed by burst nucleation and growth	26
Theoretical exploration of ternary nitrides for high-efficiency ferroelectric photovoltaics	26
Molecular dynamics simulation unveiling anion charge and lattice volume dependent Li ion diffusion in lithium compounds	26
Multi-fidelity machine learning models for structure–property mapping of organic electronics	26
Alkali-free aluminoborosilicate glass with high elastic modulus and low thermal expansion coefficient designed by structure gene modeling: Molecular dynamics simulations	26
Anisotropic physics-regularized interpretable machine learning of microstructure evolution	26
Editorial Board	26
Machine-learning enhanced thermal stability investigation of single Shockley stacking faults in 4H-SiC	26
C4N	26
Interfacial thermal resistance in stanene/ hexagonal boron nitride van der Waals heterostructures: A molecular dynamics study	25
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	25
Bipolar ferromagnetic semiconductor with large magnetic moment: EuGe2 monolayer	25
First-principles XANES simulation for oxygen-related defects in Si-O amorphous materials	25
An unconditionally energy-stable second-order time-accurate numerical scheme for the coupled Cahn–Hilliard system in copolymer/homopolymer mixtures	25
Machine learned interatomic potentials for modeling interfacial heat transport in Ge/GaAs	25
Mechanistic insights into the electrical properties of Ti3C2T2/WS2 (T = F, O, OH) interfaces tuned by functional groups	25
Activation energy of homogeneous nucleation of Zr hydride: Density functional theory calculation	25
Magnetic characteristics and magnetocaloric effect of polyphenylene dendrimer bilayers: RKKY exchange interactions with a variety of non-magnetic layers	25
Editorial Board	25
A surface-mesh gradation tool for generating gradated tetrahedral meshes of microstructures with defects	25
Effects of chemical complexity on the initial oxidation resistance of HfC1−N ceramics	25
Finite-temperature atomistic and continuum stress fields of coherent precipitates with a small lattice misfit	24
Elastic investigation for the existence of B33 phase in TiNi shape memory alloys using atomistically informed Eshelby’s ellipsoidal inclusion	24
Prediction of the effective viscoelastic properties of polymer-based microstructure with randomly-placed linear elastic inclusions using convolutional neural network	24
ReaxFF molecular dynamics simulation of single-crystalline silicon plasma polishing and subsurface damage removal	24
Molecular dynamics simulation study to evaluate mechanical properties of plumbene using bending, oscillation and equilibrium MD approaches	24
Self-consistent charge density functional tight-binding (SCC-DFTB) parameterization and validation for Ti50Pd50-XRuX alloys	24
Sulfur dioxide adsorption on the BaTiO3(001)-2x2 surface: DFT study	24
Structural, electronic, magnetic and optical properties of rhombohedral (R3c) AlFeO3 perovskite: A spin-polarized first principles study	23
A machine-learning interatomic potential to understand primary radiation damage of silicon	23
Molecular simulation-based developer screening for molecular glass photoresists	23
Theoretical and molecular dynamics studies of critical resolved shear stress for rhombohedral twinning of sapphire	23
Unveiling the CO2	23
Effect of rigid body motion in phase-field models of solid-state sintering	23
Computationally developed acrylated epoxidized methyl ester based pressure-sensitive adhesives	23
Molecular dynamics and first-principles investigation of tribological behaviors of black phosphorus-coated substrates	23
Atomistic investigation of modulating structural heterogeneities to achieve strength-ductility synergy in metallic glasses	23
Comprehensive evaluation of structural stability and optoelectronic performance of double perovskites Cs2AuMCl6 (M = Sb, Bi): Insights from theoretical perspectives	22
Effect of change in number of electrons to optical properties and surface plasmon resonance of noble metals	22
High-throughput assessment of stability and mechanical properties of medium- and high-entropy carbides: Bridging empirical criteria and ab-initio calculations	22
First-principles study of the hydrogen-divacancy complexes in tetragonal Be12Ti	22
Fully-coupled continuum damage model for simulation of plasticity dominated hydrogen embrittlement mechanisms	22
Molybdenum segregation at grain boundaries in a nanograined Ni-Mo alloy: Implications for yielding behavior and plastic deformation modes	22
A two-step data augmentation method based on generative adversarial network for hardness prediction of high entropy alloy	22
Introduction to elastically isotropic β-Ti alloys	22
A two-step optimization approach for structures investigation of Pd-Ir bimetallic nanoclusters	22
Multiscale calculation of carrier mobility in organic solids through the fine-tuned kinetic Monte Carlo simulation	22
On the construction of an efficient finite-element solver for phase-field simulations of many-particle solid-state-sintering processes	22
A review on two-dimensional (2D) magnetic materials and their potential applications in spintronics and spin-caloritronic	22
Layer-dependent structure-optoelectronic property relationships for two-dimensional ruddlesden-popper phase (BA)2Csn−1PbnBr3n+1 perovskites	22

A stochastic framework for evolving grain statistics using a neural network model for grain topology transformations	21
ExaCA: A performance portable exascale cellular automata application for alloy solidification modeling	21
A review on the application of lattice Boltzmann method for melting and solidification problems	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
First-principles studies of the concentration-dependent tritium diffusion in the zirconium hydrides with and without Sn impurity	21
Ultrafast processes simulation under femtosecond laser irradiation of Gallium Nitride thin films	21
Maximising mechanical properties of aluminium alloys by microstructural optimisation using a coarsened surrogate model	21
Permeability prediction of complex porous materials by conjugating generative adversarial and convolutional neural networks	21
All-atom molecular dynamics simulation of acrylamide-based triblock copolymers with thermal responsive end blocks in a mixed salt solution containing divalent cations	21
Coalescence-enhanced melting in the incipient stage of surface melting	21
Structural and thermal-mechanical properties of Ln3Ta5O15 (Ln = Ce, Pr, Nd, Sm, Eu, Gd, Tb) for thermal barrier coatings	21
Adaptive loss weighting for machine learning interatomic potentials	21
Investigation of the atomistic behavior in nanofinishing single-crystal aluminium nitride with hydroxyl radical ∙OH environment	21
Deep-learning potential molecular dynamics simulations of the structural and physical properties of rare-earth metal scandium	21
SGNN-T: Space graph neural network coupled transformer for molecular property prediction	21
Excellent p-type conductivity of β-CsPbI3 with defect Pb vacancy: First-principles	21
Towards predictive simulations of spinodal decomposition in Fe-Cr alloys	21
Transfer learning for predicting reorganization energy	20
Molecular statistics: A novel computationally efficient modeling approach to simulate thermodynamic properties of solid materials up to the melting point	20
A consistent phase field model for brittle fracture with new crack driving force	20
First principle calculation of thermal conversion properties of W-Al2O3 based solar selective absorbing coating	20
Small-angle X-ray scattering simulations on a single Pt nanoparticle system: An analysis of structural characteristics	20
Incorporation of indium into GaN layers in the context of MOVPE thermodynamics and growth – Ab initio studies	20
Predicting solid–liquid interfacial characteristics during rapid solidification	20
Editorial Board	20
Size and stoichiometric dependence of thermal conductivities of In Ga N: A molecular dynamics study	20
Utilizing soft labels of Convolutional Neural networks for predicting quantum transmission probability: An application to high-dimensional data prediction	20
First-principles investigation of hydrogen interaction with Cu/WC interface	20
Electronic properties of InSe/CNT heterojunctions with the modulation of electric field and vacancy defects	20
Evaluation and screening of porous materials containing fluorine for carbon dioxide capture and separation	20
An ab initio molecular dynamics study on Ti2AlN(0001) surfaces	20
Substitution effect in the graph model of polymerisation parametrised by atomistic simulations	20
Investigation into the strength of β-Sn/α-CoSn3 and Co/α-CoSn3 interfaces with Ni-doped α-CoSn3 using first-principles calculations	20
Geometric and electronic properties of two kinds of CrO2 magnetic monolayers: D3d and D2h phases	20
Monte Carlo simulation of solution polymerization of butyl acrylate over a wide range of temperatures	20
Nanolevel friction behavior of carbon nanotube/epoxy nanocomposite coating under the effect of different temperature using molecular dynamics simulation	20
Development of neural network potential for MD simulation and its application to TiN	20
Configuration defects-induced energy loss of a self-shrinking nanonetwork under cyclic biaxial stretching-shrinking	20
An analytical method to quantify the statistics of energy landscapes in random solid solutions	20
How asymmetric chirality and chain density affect chain stiffness of polymer melts	20
Atomistic study of irradiation-induced plastic and lattice strain in tungsten	19
Adaptive neuro-fuzzy inference system approach for tensile properties prediction of LPDC A357 aluminum alloy	19
Optimization of RF to alloy elastic modulus prediction based on cuckoo algorithm	19
Simulation studies of the stability and growth kinetics of Pt-Sn phases using a machine learning interatomic potential	19
Molecular dynamics study of graphene-coated reinforced tribomechanical properties: Hard versus soft substrates	19
Novel single layers of holey crystalline strcutures of Hf	19
Inverse analysis of anisotropy of solid-liquid interfacial free energy based on machine learning	19
Molecular dynamics study on transport process of membrane separation for carbon dioxide capture	19
Batch active learning for accelerating the development of interatomic potentials	19
Atomic sizes of Cu and Au in Cu-Au solid solution and the lattice relaxation effects on disorder-Cu3Au phase equilibria	19
A molecular study of humid CO2 adsorption capacity by Mg-MOF-74 surfaces with ligand functionalization	19
Martensite formation during heating from cryogenic temperatures – A phase-field study	19
Machine learning-aided reparameterization of a united atom model for chemically intricate polymer networks subjected to large tensile deformation	19
Ab initio molecular dynamics study of interactions between isolated polyhedral oligomeric silsesquioxane trisilanols and aluminum	19
Theoretical exploration of band gap error dependency on band gap size in density functional theory Calculations: CdTe and GeTe as representative cases of two band structure semiconductor types	19
Monte-Carlo modeling of phonon thermal transport using DFT-based anisotropic dispersion relations over the full Brillouin zone	19
Miakhs carbon allotropes: Three novel two-dimensional carbon allotropes with sp2 + sp3 hybridized network	19
Multi-scale analysis of thermoelastic properties of graphene foam/PDMS composites	19
Advanced machine learning analysis of radiation hardening in reduced-activation ferritic/martensitic steels	19
Machine Learning-Assisted design of boron and nitrogen doped graphene nanosheets with tailored thermomechanical properties	19
DFT-1/2 for ionic insulators: Impact of self-energy potential on band gap correction	19
Hydrogen and water interactions with CrMnFeCoNi alloy from density functional theory calculations	19
Application of Gaussian processes and transfer learning to prediction and analysis of polymer properties	18
DA-VEGAN: Differentiably Augmenting VAE-GAN for microstructure reconstruction from extremely small data sets	18
Machine learning-driven property prediction for materials in data-scarcity scenarios: Ensemble of experts approach	18
Grain and grain boundary segmentation using machine learning with real and generated datasets	18
High-efficient helium purification through a novel Si-PWN zeolite membrane: Insights from molecular simulations	18
Editorial Board	18
Dislocation emission and propagation under a nano-indenter in a model high entropy alloy	18
Application of scalar auxiliary variable scheme to phase-field equations	18
Editorial Board	18
Analysis of the strength–ductility balance of dual-phase steel using a combination of generative adversarial networks and finite element method	18
Enhancing the high-temperature constitutive modeling of In706 superalloy using advanced artificial neural networks and attentive staged optimization algorithm	18
Tuning the mechanical anisotropy of biphenylene by boron and nitrogen doping	18
Atomistic simulations and stochastic model of twinning and pyramidal slip nucleation at grain boundaries in Mg alloys	18
Multi-model Monte Carlo estimation for crystal plasticity structure–property simulations of additively manufactured metals	18
Virtual reassembling of 3D fragments for the data-driven analysis of fracture mechanisms in multi-component materials	18
Multi-task learning of solute segregation energy across multiple alloy systems	18
Predictive potential of eigenvalues-based graphical indices for determining thermodynamic properties of polycyclic aromatic hydrocarbons with applications to polyacenes	18
Vacancy patterns in nitride precipitates and implication to hydrogen trapping and diffusion in high strength steels	18
Molecular dynamics study of melting, diffusion, and sintering of cementite chromia core–shell particles	18
Editorial Board	18
ADASYN-assisted machine learning for phase prediction of high entropy carbides	18
Establishing a data-driven strength model for β-tin by performing sym	18
Structure and lattice thermal conductivity of grain boundaries in silicon by using machine learning potential and molecular dynamics	18
Microscopic deformation mechanism of inelasticity in graphene foams under quasi-static tension and compression	18
Investigating the effect of chemical structures on water sorption and diffusion in amine-cured epoxy resins by molecular dynamics simulations	18
Mechanical and electronic properties of transition metal hexa-nitrides in hexagonal structure from density functional theory calculations	18
Two-dimensional ferroelectric heterostructures for overall water-splitting from DFT aspects	18
Theoretical investigations of selective cation doping as a novel design strategy for high-capacity lithium-rich cathode materials	18
First-principles investigation of the trivacancy capture cross-section in silicon	18
Machine learning aided first-principles studies of structure stability of Co3(Al, X) doped with transition metal elements	17
Microstructure and mechanical properties of novel medium-entropy carbide ceramics	17
Electronic and magnetic phase transitions, optimized MAE/ T	17
First-principles study of interfaces in Al/SiC metal-matrix composite system	17