Computational Materials Science

Article	Citations
Mixing the transition metals in transition metal diborides	91
Editorial Board	79
Magnetic field and strain effects in Janus-like Weyl semimetals MoTeSe with four Weyl points	78
Phase-field modelling of electromigration-induced intergranular slit propagation in metal interconnects	73
Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals	70
2D-diffractogram analysis: Kinematic-diffraction simulator for neural-network training-data generation	70
Exploring the necessary complexity of interatomic potentials	69
The hardness and electrical conduction in TiB2 and MgB2: Computational insights	65
Forward to the rising stars virtual special issue of computational materials science	64
Performance of different traditional and machine learning-based atomistic potential functions in the simulation of mechanical behavior of Fe nanowires	63
Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study	62
Janus Zn3CdC2 and ZnCd3C2 monolayers in carbides: A first-principles study	57
Quantum defects in BeO layered materials	57
The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems: A first-principles study	56
A computational investigation of electron transport in defected Cu thin films	55
Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes	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	54
Unraveling the dynamics of stacking fault nucleation in ceramics: A case study of aluminum nitride	54
Optimization of β-Ga2O3 photocathode performance based on first-principles calculations	53
Local wrinkles of van der Waals heterostructures under nanoindentation	52
Prediction of the strength of aged Al-Cu alloys with non-hybrid and hybrid {1 0 0}Al plates	52
Ab initio based interface characterization of non-magnetic FCC metals	51
Assessing the unsaturated transport and adsorption properties of ions in nanopores of realistic hydrated-calcium-silicate gel using molecular dynamics simulations	50
Controllable product selectivity and reaction paths in CO2 electroreduction: A study of density functional theories of small Cu M clusters	49

Local ordering and interatomic bonding in magnetostrictive Fe	48
First-principles study on Ga interactions with Pu surfaces and δ-Pu	47
Existence of two-dimensional hole gas at the interface of Bi(Zn, Ti)O	46
Sensitivity of local cyclic deformation in lath martensite to flow rule and slip system in crystal plasticity	45
Dislocation activity in aluminum at ultra-high strain rates: Atomistic investigation and continuum modeling	45
Temperature effect on irradiation damage in equiatomic multi-component alloys	45
Automated identification and tracking of deformation twin structures in molecular dynamics simulations	45
Emulating microstructural evolution during spinodal decomposition using a tensor decomposed convolutional and recurrent neural network	45
A mesoscopic model for the simulation of dynamic mechanical properties of filled elastomers: Filled binary polymer blends	42
Molecular dynamics simulations of lanthanum chloride by deep learning potential	42
Neural network molecular dynamics study of LiGe2(PO4)3: Investigation of structure	42
Dimensionality and strain-dependent properties of Orthorhombic (100) NaTaO3 thin films: A comprehensive DFT investigation	41
Nickel-based polycrystalline superalloy composition design framework based on non-dominated sorting genetic algorithm II	41
Planar Fe:WS2/WS2/Fe:WS2 tunnel junction: Giant magnetoresistance and perfect spin filtering	41
Scalable morphological accessibility of complex microstructures	41
Modeling of irradiation-induced microstructure evolution in Fe: Impact of Frenkel pair distribution	40
Spin polarization and band alignments in the KCaN2	40
Predicting nucleation textures in interstitial-free steel: Combined effect of oriented nucleation theory and strain-induced boundary migration	39
Structural and rheological properties of CuZrAl metallic glasses under pressure preloading	39
Room temperature dislocation loop dynamics in body-centered cubic refractory multi-principal element alloys	39
Pressure-induced phase-transition to Chern insulating state of IA-Mn-VA compounds	38
Mechanical property prediction of random copolymers using uncertainty-based active learning	38
Effect of irradiation damage on the tensile deformation of α-zircon	38
Deep learning inter-atomic potential for irradiation damage in 3C-SiC	37
Calculation of thermomagnetic properties using first-principles density functional theory	37
Morphological evolution of γ' and γ'' precipitation in a model superalloy: Insights from 3D phase-field simulations	37
Modeling sputtering deposition of MoS2	37
The structural exploration of thermodynamics and dynamics in Ti-Ni liquid by ab initio molecular dynamics simulation	37
First-principles study of radiation defects in silicon	37
Data-driven prediction of ultimate tensile strength in low alloy steel: A machine learning approach	36
The role of anodic hydrogen evolution in magnesium alloy corrosion: A multiphase phase-field model approach	36
Evaluating the influence of non-glide strain on prismatic dislocation in Mg using density functional theory calculations and the Peierls–Nabarro model	36
Chemical and oxidation level dependence of mechanical response to uniaxial tensile stress in mono-layered GO nano-flakes	36
Out-of-distribution detection with non-parametric density estimation for models predicting processing history of uranium ore concentrates	35
Tunable indirect to direct band gap transition of Fe2	35
The exploration of physical properties of 2D MXenes M3N2 (M= Ti, Hf, Zr, Mo) through the first principles approach: The energy harvesting materials	35
Diffusion in the TiN and Ti2	34
Impact of van der Waals corrected functionals on monolayer GeSe polymorphs: An in-depth exploration	34
Structural, electronic, and optoelectronic properties in hybrid system Cs2Sn(I1−xBrx)6: DFT-based study	34
A machine learning approach to predict the structural and magnetic properties of Heusler alloy families	33
Twinning and antitwinning in body-centered cubic metals	32
High pressure and high temperature behaviour of alkali-halide fluorite CaF2 for technological applications	32
Rapid screening of high-entropy alloys using neural networks and constituent elements	31
Optimized deep networks for the classification of nanoparticles in scanning electron microscopy imaging	31
Toward diverse polymer property prediction using transfer learning	31
Ab initio calculations and empirical potential assessments of the energy and structure of symmetric tilt grain boundaries in tungsten	31
Segregation behavior of alloying elements and its effects on stacking fault of γ′ phase in Ni-based superalloys: First-principles study	31
First principles study on the structural, electronic, and thermophysical properties of BiFeO3	31
Accelerated discovery of single-phase refractory high entropy alloys assisted by machine learning	31
Influence of surface energy anisotropy on nucleation and crystallographic texture of polycrystalline deposits	31

Electronic and optical properties of Yb-based 1-2-20 materials	31
Crystal stabilities and electronic properties of thorium silicide under ambient conditions and high pressures from a first-principles study	30
Pt3Zr alloy as a protective coating against oxidation and hydrogen attack on Zr-based components in nuclear reactors	30
Accurate prediction of crystal structures and electronic structures of transition metal compounds using SCAN+U in a linear response approach	30
Exciton-optical phonon coupling in non-spherical quantum dots: A resonant Raman study of InP/ZnSe nanocrystals	29
Modified extended Finnis Sinclair potential for cubic crystal metal	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
Structural prediction based on CALYPSO and theoretical calculation of mechanical and electrical properties of BAs compounds	29
Role of vibrational entropy in impurity segregation at grain boundaries in bcc iron	29
First principles study of the structure and properties of Nb-Sn alloys under high pressure	29
The effect of loading modes on the strain-dependent energy gap of CdTe quantum dots: A first-principles study	29
Influence of hydrogen isotopes on vacancy formation and antisite defect diffusion in palladium and vanadium metals	28
Mechanisms of ethanol dehydration to ethylene on γ-Al2O3（100）and (110C): A combined DFT and KMC study	28
Molecular dynamics study on the crack propagation in carbon doped polycrystalline boron-nitride nanosheets	28
Investigating the effect of C3N membrane geometry on the separation and selectivity of gases	28
An automated approach for developing neural network interatomic potentials with FLAME	28
Stable single layer structures of aluminum oxide: Vibrational and electronic characterization of magnetic phases	28
Machine-learning enhanced thermal stability investigation of single Shockley stacking faults in 4H-SiC	28
Mechanism of complete dehydrogenation of ammonia borane in electrochemical alkaline environment	28
Predicting the graphitization and mechanical properties of pyrolyzed carbyne polymers	28
Impurity point defects in Mg doping Al0.5Ga0.5N: A first principles study	28
High-throughput screening of H2 production catalysts from doped In2SSe monolayer: Valence electrons-based descriptor	27
Introduction to elastically isotropic β-Ti alloys	27
Atomic mechanisms of oxidative behavior of ferrochromium alloys by water-oxygen environment	27
Effect of rigid body motion in phase-field models of solid-state sintering	27
Multi-fidelity machine learning models for structure–property mapping of organic electronics	27
Electrons trapped in graphene magnetic quantum dots with mass term	26
Stochastic model and simulation of GaN nanowires formation characterized by long incubation time followed by burst nucleation and growth	26
Molecular dynamics simulation of friction coefficient of Fe-Al during lubrication	26
Alkali-free aluminoborosilicate glass with high elastic modulus and low thermal expansion coefficient designed by structure gene modeling: Molecular dynamics simulations	26
Numerical modeling of dendrite growth in a steady magnetic field using the two relaxation times lattice Boltzmann-phase field model	26
A machine-learning interatomic potential to understand primary radiation damage of silicon	26
ExaCA: A performance portable exascale cellular automata application for alloy solidification modeling	26
Molecular dynamics simulation of oxidation growth of ZnO nanopillars	26
Predicting properties of high entropy carbides from their respective binaries	26
High-throughput assessment of stability and mechanical properties of medium- and high-entropy carbides: Bridging empirical criteria and ab-initio calculations	26
Unveiling the CO2	26
Bipolar ferromagnetic semiconductor with large magnetic moment: EuGe2 monolayer	26
Effect of carboxyl group introduction and graft modification on the thermal properties and Fe wall adsorption performance of HNBR	26
Editorial Board	25
Magnetic characteristics and magnetocaloric effect of polyphenylene dendrimer bilayers: RKKY exchange interactions with a variety of non-magnetic layers	25
An unconditionally energy-stable second-order time-accurate numerical scheme for the coupled Cahn–Hilliard system in copolymer/homopolymer mixtures	25
Anisotropic physics-regularized interpretable machine learning of microstructure evolution	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
Mechanistic insights into the electrical properties of Ti3C2T2/WS2 (T = F, O, OH) interfaces tuned by functional groups	25
Editorial Board	25
Editorial Board	25
Deep-learning potential molecular dynamics simulations of the structural and physical properties of rare-earth metal scandium	24
First-principles study of the hydrogen-divacancy complexes in tetragonal Be12Ti	24
A surface-mesh gradation tool for generating gradated tetrahedral meshes of microstructures with defects	24
Activation energy of homogeneous nucleation of Zr hydride: Density functional theory calculation	24
A stochastic framework for evolving grain statistics using a neural network model for grain topology transformations	24
Maximising mechanical properties of aluminium alloys by microstructural optimisation using a coarsened surrogate model	24
C4N	24
ReaxFF molecular dynamics simulation of single-crystalline silicon plasma polishing and subsurface damage removal	24
Finite-temperature atomistic and continuum stress fields of coherent precipitates with a small lattice misfit	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
Molybdenum segregation at grain boundaries in a nanograined Ni-Mo alloy: Implications for yielding behavior and plastic deformation modes	24
Investigation of the atomistic behavior in nanofinishing single-crystal aluminium nitride with hydroxyl radical ∙OH environment	24
Permeability prediction of complex porous materials by conjugating generative adversarial and convolutional neural networks	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
Layer-dependent structure-optoelectronic property relationships for two-dimensional ruddlesden-popper phase (BA)2Csn−1PbnBr3n+1 perovskites	24
Elastic investigation for the existence of B33 phase in TiNi shape memory alloys using atomistically informed Eshelby’s ellipsoidal inclusion	23
Sulfur dioxide adsorption on the BaTiO3(001)-2x2 surface: DFT study	23
Prediction of the effective viscoelastic properties of polymer-based microstructure with randomly-placed linear elastic inclusions using convolutional neural network	23
Molecular dynamics simulation study to evaluate mechanical properties of plumbene using bending, oscillation and equilibrium MD approaches	23
Self-consistent charge density functional tight-binding (SCC-DFTB) parameterization and validation for Ti50Pd50-XRuX alloys	23
Molecular simulation-based developer screening for molecular glass photoresists	22
Molecular dynamics and first-principles investigation of tribological behaviors of black phosphorus-coated substrates	22
On the construction of an efficient finite-element solver for phase-field simulations of many-particle solid-state-sintering processes	22
A two-step optimization approach for structures investigation of Pd-Ir bimetallic nanoclusters	22
Comprehensive evaluation of structural stability and optoelectronic performance of double perovskites Cs2AuMCl6 (M = Sb, Bi): Insights from theoretical perspectives	22
Structural, electronic, magnetic and optical properties of rhombohedral (R3c) AlFeO3 perovskite: A spin-polarized first principles study	22
Computationally developed acrylated epoxidized methyl ester based pressure-sensitive adhesives	22
Machine learned interatomic potentials for modeling interfacial heat transport in Ge/GaAs	22
A review on two-dimensional (2D) magnetic materials and their potential applications in spintronics and spin-caloritronic	22
Adaptive loss weighting for machine learning interatomic potentials	22
Atomistic investigation of modulating structural heterogeneities to achieve strength-ductility synergy in metallic glasses	22
Theoretical and molecular dynamics studies of critical resolved shear stress for rhombohedral twinning of sapphire	22
Multiscale calculation of carrier mobility in organic solids through the fine-tuned kinetic Monte Carlo simulation	22

Fully-coupled continuum damage model for simulation of plasticity dominated hydrogen embrittlement mechanisms	22
Molecular dynamics simulation unveiling anion charge and lattice volume dependent Li ion diffusion in lithium compounds	22
Effect of change in number of electrons to optical properties and surface plasmon resonance of noble metals	22
Investigation into the strength of β-Sn/α-CoSn3 and Co/α-CoSn3 interfaces with Ni-doped α-CoSn3 using first-principles calculations	21
Editorial Board	21
Effects of chemical complexity on the initial oxidation resistance of HfC1−N ceramics	21
A review on the application of lattice Boltzmann method for melting and solidification problems	21
Towards predictive simulations of spinodal decomposition in Fe-Cr alloys	21
Excellent p-type conductivity of β-CsPbI3 with defect Pb vacancy: First-principles	21
Transfer learning for predicting reorganization energy	21
Ultrafast processes simulation under femtosecond laser irradiation of Gallium Nitride thin films	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
pySSpredict: A python-based solid-solution strength prediction toolkit for complex concentrated alloys	21
SGNN-T: Space graph neural network coupled transformer for molecular property prediction	21
A two-step data augmentation method based on generative adversarial network for hardness prediction of high entropy alloy	21
Coalescence-enhanced melting in the incipient stage of surface melting	21
First-principles investigation of hydrogen interaction with Cu/WC interface	21
Structural and thermal-mechanical properties of Ln3Ta5O15 (Ln = Ce, Pr, Nd, Sm, Eu, Gd, Tb) for thermal barrier coatings	21
Interfacial thermal resistance in stanene/ hexagonal boron nitride van der Waals heterostructures: A molecular dynamics study	21
Theoretical exploration of ternary nitrides for high-efficiency ferroelectric photovoltaics	21
First-principles studies of the concentration-dependent tritium diffusion in the zirconium hydrides with and without Sn impurity	21
Small-angle X-ray scattering simulations on a single Pt nanoparticle system: An analysis of structural characteristics	20
An analytical method to quantify the statistics of energy landscapes in random solid solutions	20
Predicting solid–liquid interfacial characteristics during rapid solidification	20
Multi-scale analysis of thermoelastic properties of graphene foam/PDMS composites	20
Monte-Carlo modeling of phonon thermal transport using DFT-based anisotropic dispersion relations over the full Brillouin zone	20
Adaptive neuro-fuzzy inference system approach for tensile properties prediction of LPDC A357 aluminum alloy	20
Development of neural network potential for MD simulation and its application to TiN	20
Substitution effect in the graph model of polymerisation parametrised by atomistic simulations	20
Monte Carlo simulation of solution polymerization of butyl acrylate over a wide range of temperatures	20
Incorporation of indium into GaN layers in the context of MOVPE thermodynamics and growth – Ab initio studies	20
Configuration defects-induced energy loss of a self-shrinking nanonetwork under cyclic biaxial stretching-shrinking	20
Evaluation and screening of porous materials containing fluorine for carbon dioxide capture and separation	20
Atomistic study of irradiation-induced plastic and lattice strain in tungsten	20
Atomic sizes of Cu and Au in Cu-Au solid solution and the lattice relaxation effects on disorder-Cu3Au phase equilibria	20
How asymmetric chirality and chain density affect chain stiffness of polymer melts	20
Molecular statistics: A novel computationally efficient modeling approach to simulate thermodynamic properties of solid materials up to the melting point	20
An ab initio molecular dynamics study on Ti2AlN(0001) surfaces	20
Size and stoichiometric dependence of thermal conductivities of In Ga N: A molecular dynamics study	20
First principle calculation of thermal conversion properties of W-Al2O3 based solar selective absorbing coating	20
Advanced machine learning analysis of radiation hardening in reduced-activation ferritic/martensitic steels	20
Molecular dynamics study on transport process of membrane separation for carbon dioxide capture	20
Molecular dynamics study of graphene-coated reinforced tribomechanical properties: Hard versus soft substrates	19
Novel single layers of holey crystalline strcutures of Hf	19
Multi-task learning of solute segregation energy across multiple alloy systems	19
Dislocation emission and propagation under a nano-indenter in a model high entropy alloy	19
Optimization of RF to alloy elastic modulus prediction based on cuckoo algorithm	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
Virtual reassembling of 3D fragments for the data-driven analysis of fracture mechanisms in multi-component materials	19
Enhancing the high-temperature constitutive modeling of In706 superalloy using advanced artificial neural networks and attentive staged optimization algorithm	19
Nanolevel friction behavior of carbon nanotube/epoxy nanocomposite coating under the effect of different temperature using molecular dynamics simulation	19
Editorial Board	19
DFT-1/2 for ionic insulators: Impact of self-energy potential on band gap correction	19
Inverse analysis of anisotropy of solid-liquid interfacial free energy based on machine learning	19
Multi-model Monte Carlo estimation for crystal plasticity structure–property simulations of additively manufactured metals	19
Simulation studies of the stability and growth kinetics of Pt-Sn phases using a machine learning interatomic potential	19
High-efficient helium purification through a novel Si-PWN zeolite membrane: Insights from molecular simulations	19
A molecular study of humid CO2 adsorption capacity by Mg-MOF-74 surfaces with ligand functionalization	18
Hydrogen and water interactions with CrMnFeCoNi alloy from density functional theory calculations	18
Batch active learning for accelerating the development of interatomic potentials	18
ADASYN-assisted machine learning for phase prediction of high entropy carbides	18
Tuning the mechanical anisotropy of biphenylene by boron and nitrogen doping	18
Electronic properties of InSe/CNT heterojunctions with the modulation of electric field and vacancy defects	18
Investigating the effect of chemical structures on water sorption and diffusion in amine-cured epoxy resins by molecular dynamics simulations	18
The JARVIS infrastructure is all you need for materials design	18
Mechanical and electronic properties of transition metal hexa-nitrides in hexagonal structure from density functional theory calculations	18
Analysis of the strength–ductility balance of dual-phase steel using a combination of generative adversarial networks and finite element method	18
Grain and grain boundary segmentation using machine learning with real and generated datasets	18
A consistent phase field model for brittle fracture with new crack driving force	18
Application of Gaussian processes and transfer learning to prediction and analysis of polymer properties	18
Geometric and electronic properties of two kinds of CrO2 magnetic monolayers: D3d and D2h phases	18
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	18
Utilizing soft labels of Convolutional Neural networks for predicting quantum transmission probability: An application to high-dimensional data prediction	18
Miakhs carbon allotropes: Three novel two-dimensional carbon allotropes with sp2 + sp3 hybridized network	18
Two-dimensional ferroelectric heterostructures for overall water-splitting from DFT aspects	18
Atomistic simulations and stochastic model of twinning and pyramidal slip nucleation at grain boundaries in Mg alloys	18
Establishing a data-driven strength model for β-tin by performing sym	18
Machine Learning-Assisted design of boron and nitrogen doped graphene nanosheets with tailored thermomechanical properties	18
Machine learning-driven property prediction for materials in data-scarcity scenarios: Ensemble of experts approach	18
Structure and lattice thermal conductivity of grain boundaries in silicon by using machine learning potential and molecular dynamics	18
Predictive potential of eigenvalues-based graphical indices for determining thermodynamic properties of polycyclic aromatic hydrocarbons with applications to polyacenes	18
Electric field and strain tunable band alignment and photoelectric properties of α-In2Se3/Bi2S2Se ferroelectric van der Waals heterostructure	18
Atomistic study of capturing mechanism for defects of anti-reflective coating by polymer membranes	18
Machine learning advent and derivative discontinuity of DFT functionals over gap state predictions among ACeO3 (A = Ba2+, Sr2+, Ca2+, Mg2+) proton conductors	17
Electronic and magnetic phase transitions, optimized MAE/ T	17
A first principles study of the adsorption and hydrogenation of formic acid on a Cu3Zn material: Implication for bulk alloying effect on CO2 hydrogenation reactivity of Cu/ZnO-based catalysts	17
Out-of-plane constraint for 2D representative volume element model of dual phase steels under uniaxial tension	17
Accelerating ensemble uncertainty estimates in supervised materials property regression models	17
Electronic conductivity of two-dimensional VS2 monolayers: A first principles study	17
Strain effect on the defect formation and diffusion in Ti2AlC and Ti3AlC2: A first-principles study	17
The mechanical property and micro-mechanism of nanoparticle-contained graphene foam materials under uniaxial tension	17
Scanning the latent phases and superconductivity in the Th-B system at high pressure	17
Al coverage of AlN(0001) surface and Al vapor pressure – Thermodynamic assessment based on ab initio calculations	17
Molecular dynamics simulations of Carbyne/Carbon nanotube gigahertz oscillators	17