Computational Materials Science

Article	Citations
Chemical and oxidation level dependence of mechanical response to uniaxial tensile stress in mono-layered GO nano-flakes	129
The role of anodic hydrogen evolution in magnesium alloy corrosion: A multiphase phase-field model approach	122
Mixing the transition metals in transition metal diborides	105
Editorial Board	102
The hardness and electrical conduction in TiB2 and MgB2: Computational insights	97
Structural, electronic, and optoelectronic properties in hybrid system Cs2Sn(I1−xBrx)6: DFT-based study	80
Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals	75
Quantum defects in BeO layered materials	74
Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite	70
Out-of-distribution detection with non-parametric density estimation for models predicting processing history of uranium ore concentrates	67
Magnetic field and strain effects in Janus-like Weyl semimetals MoTeSe with four Weyl points	65
Assessing the unsaturated transport and adsorption properties of ions in nanopores of realistic hydrated-calcium-silicate gel using molecular dynamics simulations	61
Janus Zn3CdC2 and ZnCd3C2 monolayers in carbides: A first-principles study	60
Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes	59
Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study	57
Optimization of β-Ga2O3 photocathode performance based on first-principles calculations	56
First-principles study on Ga interactions with Pu surfaces and δ-Pu	56
Ab initio based interface characterization of non-magnetic FCC metals	55
Dimensionality and strain-dependent properties of Orthorhombic (100) NaTaO3 thin films: A comprehensive DFT investigation	54
Sensitivity of local cyclic deformation in lath martensite to flow rule and slip system in crystal plasticity	53
Planar Fe:WS2/WS2/Fe:WS2 tunnel junction: Giant magnetoresistance and perfect spin filtering	53
Modeling of irradiation-induced microstructure evolution in Fe: Impact of Frenkel pair distribution	53
Dislocation activity in aluminum at ultra-high strain rates: Atomistic investigation and continuum modeling	51
A mesoscopic model for the simulation of dynamic mechanical properties of filled elastomers: Filled binary polymer blends	51
Spin polarization and band alignments in the KCaN2	50

Molecular dynamics simulation and characterization of the low-temperature subsurface deposition of FeCoNiCrMn high-entropy alloy thin films	50
SSFormer: Self-supervised transformer model for predicting the properties of crystalline materials	49
Trajectory-dependent electronic energy losses in ion range simulations	49
Mechanical property prediction of random copolymers using uncertainty-based active learning	49
Neural network molecular dynamics study of LiGe2(PO4)3: Investigation of structure	49
A deep learning strategy to calibrate heteroatomic interactions in metal alloys	47
Optimized deep networks for the classification of nanoparticles in scanning electron microscopy imaging	46
Predicting nucleation textures in interstitial-free steel: Combined effect of oriented nucleation theory and strain-induced boundary migration	46
Automated identification and tracking of deformation twin structures in molecular dynamics simulations	45
Deep learning inter-atomic potential for irradiation damage in 3C-SiC	44
Ab initio calculations and empirical potential assessments of the energy and structure of symmetric tilt grain boundaries in tungsten	44
Performance of different traditional and machine learning-based atomistic potential functions in the simulation of mechanical behavior of Fe nanowires	43
Nickel-based polycrystalline superalloy composition design framework based on non-dominated sorting genetic algorithm II	43
A computational investigation of electron transport in defected Cu thin films	43
Investigation of pressure impact on physical characteristics of FeSe chalcogenide superconductor: Insights from first principles calculation	43
Insights into electrolyte reactivity at the Li metal surface from density functional theory	43
A surrogate for computationally efficient crystal plasticity modeling via database and polynomial interpolation	42
Computer vision of ferrite, pearlite, austenite, bainite, and martensite: A deep learning framework toward high-throughput analysis of steel microstructure	42
The structural exploration of thermodynamics and dynamics in Ti-Ni liquid by ab initio molecular dynamics simulation	42
Pressure-induced phase-transition to Chern insulating state of IA-Mn-VA compounds	41
Resistive switching behavior and bandgap analysis of two-dimensional HfS2 via density functional theory simulations	41
Evaluating the influence of non-glide strain on prismatic dislocation in Mg using density functional theory calculations and the Peierls–Nabarro model	40
Morphological evolution of γ' and γ'' precipitation in a model superalloy: Insights from 3D phase-field simulations	40
Topological ordering and spatial distribution of atomic clusters in CuZr metallic glasses	39
Modeling sputtering deposition of MoS2	39
Modulation of single order nonlinear optical materials to multi-order multi-functional nonlinear optical materials based on bis-(styryl)benzene derivatives	39
Phase-field modelling of electromigration-induced intergranular slit propagation in metal interconnects	39
Unraveling the dynamics of stacking fault nucleation in ceramics: A case study of aluminum nitride	39
Electronic and optical properties of Yb-based 1-2-20 materials	39
Benchmarking of massively parallel phase-field codes for directional solidification	38
Unlocking the thermoplasmonics effect in Au/MIL-53 hybrids upon the calculation of thermophysical and optical properties of MIL-53	38
Angular-dependent interatomic potential for large-scale simulation of bcc and hcp multi-component refractory alloys	37
Diffusion in the TiN and Ti2N alloys: The case of N, Ti, and O	37
Local wrinkles of van der Waals heterostructures under nanoindentation	36
Molecular dynamics simulations of lanthanum chloride by deep learning potential	36
A computational framework for tracking grain boundaries in 3D image data: Quantifying boundary curvatures and velocities in polycrystalline materials	36
Chemical bond and intersite Hubbard corrections in <	36
Data-driven prediction of ultimate tensile strength in low alloy steel: A machine learning approach	36
Twinning and antitwinning in body-centered cubic metals	35
The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems: A first-principles study	35
Room temperature dislocation loop dynamics in body-centered cubic refractory multi-principal element alloys	35
Calculation of thermomagnetic properties using first-principles density functional theory	35
First-principles study of the electronic, optical, and photovoltaic properties of ferroelectric NaBiSe2	34
Structural and electronic transformations of lithium selenide during delithiation: A density functional theory study	34
Impact of van der Waals corrected functionals on monolayer GeSe polymorphs: An in-depth exploration	33
High pressure and high temperature behaviour of alkali-halide fluorite CaF2 for technological applications	33
Toward diverse polymer property prediction using transfer learning	33
Structural and rheological properties of CuZrAl metallic glasses under pressure preloading	33
Influence of surface energy anisotropy on nucleation and crystallographic texture of polycrystalline deposits	33
Investigations of divacancy defects and their interactions in 3C-SiC	32

2D-diffractogram analysis: Kinematic-diffraction simulator for neural-network training-data generation	32
First-principles study on the adsorption and dissociation of H2O on the ThO2 (111) surface	32
Molecular dynamics simulation of the adsorption and coating stability of succinic acid on the surface of titanium nanoparticles	31
Solute segregation at the Al/η-MgZn2 interface in Al-Zn-Mg-(Cu) alloys	31
First principles study on the structural, electronic, and thermophysical properties of BiFeO3	31
Emulating microstructural evolution during spinodal decomposition using a tensor decomposed convolutional and recurrent neural network	31
Electronic and magnetic properties of penta-hexa-graphene nanoribbons	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
Effect of irradiation damage on the tensile deformation of α-zircon	31
Atomic-scale simulation reveals the mechanisms of humidity-induced oxidation deactivation of Nano-Al powder	31
Incremental learning with heterogeneous data for morphology prediction in metal-organic frameworks	31
Controllable product selectivity and reaction paths in CO2 electroreduction: A study of density functional theories of small Cu M clusters	29
Accurate prediction of crystal structures and electronic structures of transition metal compounds using SCAN+U in a linear response approach	29
A machine learning approach to predict the structural and magnetic properties of Heusler alloy families	29
Unveiling the CO2	29
Multi-scale modeling of hierarchical hybrid graphene quantum dot - epoxy/carbon fiber composite	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, electronic, magnetic and optical properties of rhombohedral (R3c) AlFeO3 perovskite: A spin-polarized first principles study	28
C4N	28
Effect of Σ5(2 1 0)[0 0 1] symmetric tilt grain boundary on the compatibility between iron and liquid lithium: Atomistic simulations	28
Prediction of the effective viscoelastic properties of polymer-based microstructure with randomly-placed linear elastic inclusions using convolutional neural network	28
Adaptive loss weighting for machine learning interatomic potentials	28
Interfacial thermal resistance in stanene/ hexagonal boron nitride van der Waals heterostructures: A molecular dynamics study	28
On the construction of an efficient finite-element solver for phase-field simulations of many-particle solid-state-sintering processes	28
Exciton-optical phonon coupling in non-spherical quantum dots: A resonant Raman study of InP/ZnSe nanocrystals	28
Molecular simulation of helium-light hydrocarbon separation using a metal-organic framework and its derivative at ambient and lower temperatures	28
A two-step data augmentation method based on generative adversarial network for hardness prediction of high entropy alloy	27
High-throughput assessment of stability and mechanical properties of medium- and high-entropy carbides: Bridging empirical criteria and ab-initio calculations	27
Sulfur dioxide adsorption on the BaTiO3(001)-2x2 surface: DFT study	27
ReaxFF molecular dynamics simulation of single-crystalline silicon plasma polishing and subsurface damage removal	27
Machine learning in magnetism: Progress, challenges, and perspectives	27
Fine-tuning bulk-oriented universal interatomic potentials for surfaces: accuracy, efficiency, and forgetting control	27
Stochastic model and simulation of GaN nanowires formation characterized by long incubation time followed by burst nucleation and growth	27
Permeability prediction of complex porous materials by conjugating generative adversarial and convolutional neural networks	27
Finite-temperature atomistic and continuum stress fields of coherent precipitates with a small lattice misfit	26
Impurity point defects in Mg doping Al0.5Ga0.5N: A first principles study	26
Layer-dependent structure-optoelectronic property relationships for two-dimensional ruddlesden-popper phase (BA)2Csn−1PbnBr3n+1 perovskites	26
First-principles study of the hydrogen-divacancy complexes in tetragonal Be12Ti	26
CurveDE: An image recognition tool for extracting stress-strain curve data of Superalloys	26
Multitask learning via task embeddings for glass property prediction with improved sample efficiency	26
Effect of change in number of electrons to optical properties and surface plasmon resonance of noble metals	25
Structural prediction based on CALYPSO and theoretical calculation of mechanical and electrical properties of BAs compounds	25
Molecular simulation-based developer screening for molecular glass photoresists	25
First principles study of the structure and properties of Nb-Sn alloys under high pressure	25
Modified extended Finnis Sinclair potential for cubic crystal metal	25
ExaCA: A performance portable exascale cellular automata application for alloy solidification modeling	25
Multiscale calculation of carrier mobility in organic solids through the fine-tuned kinetic Monte Carlo simulation	25
Deep-learning potential molecular dynamics simulations of the structural and physical properties of rare-earth metal scandium	25
Multi-fidelity machine learning models for structure–property mapping of organic electronics	25
Self-consistent charge density functional tight-binding (SCC-DFTB) parameterization and validation for Ti50Pd50-XRuX alloys	25
Role of vibrational entropy in impurity segregation at grain boundaries in bcc iron	24
Editorial Board	24
Molecular dynamics simulation unveiling anion charge and lattice volume dependent Li ion diffusion in lithium compounds	24
Electrons trapped in graphene magnetic quantum dots with mass term	24
Influence of grain boundary energy on hydrogen segregation tendencies	24
Molecular dynamics and first-principles investigation of tribological behaviors of black phosphorus-coated substrates	24
Computationally developed acrylated epoxidized methyl ester based pressure-sensitive adhesives	24
Editorial Board	24
Investigating the effect of C3N membrane geometry on the separation and selectivity of gases	24
Comprehensive evaluation of structural stability and optoelectronic performance of double perovskites Cs2AuMCl6 (M = Sb, Bi): Insights from theoretical perspectives	24
A two-step optimization approach for structures investigation of Pd-Ir bimetallic nanoclusters	24
Editorial Board	24
Effect of carboxyl group introduction and graft modification on the thermal properties and Fe wall adsorption performance of HNBR	24
Inverse design of hypoeutectoid pearlite steel microstructures using a deep learning and genetic algorithm optimization framework	24
A stochastic framework for evolving grain statistics using a neural network model for grain topology transformations	24
Effect of rigid body motion in phase-field models of solid-state sintering	23
Predicting properties of high entropy carbides from their respective binaries	23
Introduction to elastically isotropic β-Ti alloys	23
Molecular dynamics simulation of friction coefficient of Fe-Al during lubrication	23
Structural and thermal-mechanical properties of Ln3Ta5O15 (Ln = Ce, Pr, Nd, Sm, Eu, Gd, Tb) for thermal barrier coatings	23
A machine-learning interatomic potential to understand primary radiation damage of silicon	23
Effects of chemical complexity on the initial oxidation resistance of HfC1−N ceramics	23
The effect of loading modes on the strain-dependent energy gap of CdTe quantum dots: A first-principles study	23
A review on two-dimensional (2D) magnetic materials and their potential applications in spintronics and spin-caloritronic	23
Atomistic investigation of modulating structural heterogeneities to achieve strength-ductility synergy in metallic glasses	23
Molybdenum segregation at grain boundaries in a nanograined Ni-Mo alloy: Implications for yielding behavior and plastic deformation modes	23
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	23
Ab initio molecular dynamics of paramagnetic uranium mononitride (UN) using disordered local moments	22
High-throughput screening of H2 production catalysts from doped In2SSe monolayer: Valence electrons-based descriptor	22
Anisotropic physics-regularized interpretable machine learning of microstructure evolution	22

pySSpredict: A python-based solid-solution strength prediction toolkit for complex concentrated alloys	22
Activation energy of homogeneous nucleation of Zr hydride: Density functional theory calculation	22
Theoretical and molecular dynamics studies of critical resolved shear stress for rhombohedral twinning of sapphire	22
Machine learning for domain transfer between simulated and experimental 2D X-ray diffraction patterns using generative adversarial networks	22
Vibrational identification of oxygen adsorbed PtX <	22
Molecular dynamics simulation of oxidation growth of ZnO nanopillars	22
Machine-learning enhanced thermal stability investigation of single Shockley stacking faults in 4H-SiC	22
Bipolar ferromagnetic semiconductor with large magnetic moment: EuGe2 monolayer	22
Maximising mechanical properties of aluminium alloys by microstructural optimisation using a coarsened surrogate model	22
Theoretical exploration of ternary nitrides for high-efficiency ferroelectric photovoltaics	22
Mechanisms of ethanol dehydration to ethylene on γ-Al2O3（100）and (110C): A combined DFT and KMC study	22
Mechanistic insights into the electrical properties of Ti3C2T2/WS2 (T = F, O, OH) interfaces tuned by functional groups	22
Molecular dynamics simulation study to evaluate mechanical properties of plumbene using bending, oscillation and equilibrium MD approaches	22
Stable single layer structures of aluminum oxide: Vibrational and electronic characterization of magnetic phases	22
Pt3Zr alloy as a protective coating against oxidation and hydrogen attack on Zr-based components in nuclear reactors	22
Hydrogen and water interactions with CrMnFeCoNi alloy from density functional theory calculations	21
Molecular dynamics investigation of the microscopic deformation and fracture mechanisms in C-S-H	21
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	21
Geometric and electronic properties of two kinds of CrO2 magnetic monolayers: D3d and D2h phases	21
Impact of amorphous pockets on displacement damage evolution in silicon	21
Alkali-free aluminoborosilicate glass with high elastic modulus and low thermal expansion coefficient designed by structure gene modeling: Molecular dynamics simulations	21
Magnetic characteristics and magnetocaloric effect of polyphenylene dendrimer bilayers: RKKY exchange interactions with a variety of non-magnetic layers	21
CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystals	21
Predicting the graphitization and mechanical properties of pyrolyzed carbyne polymers	21
Simulation studies of the stability and growth kinetics of Pt-Sn phases using a machine learning interatomic potential	21
FBformer: A four-body feature enhanced periodic graph transformer for crystal property prediction	21
Atomistic study of irradiation-induced plastic and lattice strain in tungsten	21
Atomistic study of capturing mechanism for defects of anti-reflective coating by polymer membranes	21
Investigation of the atomistic behavior in nanofinishing single-crystal aluminium nitride with hydroxyl radical ∙OH environment	21
Virtual reassembling of 3D fragments for the data-driven analysis of fracture mechanisms in multi-component materials	21
Utilizing soft labels of Convolutional Neural networks for predicting quantum transmission probability: An application to high-dimensional data prediction	21
Ultrafast processes simulation under femtosecond laser irradiation of Gallium Nitride thin films	21
Elastic investigation for the existence of B33 phase in TiNi shape memory alloys using atomistically informed Eshelby’s ellipsoidal inclusion	21
SGNN-T: Space graph neural network coupled transformer for molecular property prediction	21
Hybrid nonlinear preconditioning approach for phase-field model with double-obstacle potential	21
Coalescence-enhanced melting in the incipient stage of surface melting	21
Atomic mechanisms of oxidative behavior of ferrochromium alloys by water-oxygen environment	21
Adaptive neuro-fuzzy inference system approach for tensile properties prediction of LPDC A357 aluminum alloy	20
Electronic properties of InSe/CNT heterojunctions with the modulation of electric field and vacancy defects	20
Application of Gaussian processes and transfer learning to prediction and analysis of polymer properties	20
High-efficient helium purification through a novel Si-PWN zeolite membrane: Insights from molecular simulations	20
Editorial Board	20
A consistent phase field model for brittle fracture with new crack driving force	20
Molecular statistics: A novel computationally efficient modeling approach to simulate thermodynamic properties of solid materials up to the melting point	20
Substitution effect in the graph model of polymerisation parametrised by atomistic simulations	20
Predicting solid–liquid interfacial characteristics during rapid solidification	20
Tuning the mechanical anisotropy of biphenylene by boron and nitrogen doping	20
Molecular dynamics study of graphene-coated reinforced tribomechanical properties: Hard versus soft substrates	20
First-principles investigation of hydrogen interaction with Cu/WC interface	20
Configuration defects-induced energy loss of a self-shrinking nanonetwork under cyclic biaxial stretching-shrinking	20
Multi-task learning of solute segregation energy across multiple alloy systems	20
Novel single layers of holey crystalline strcutures of Hf	19
An analytical method to quantify the statistics of energy landscapes in random solid solutions	19
Interfacial bonding mechanisms in TiB2/Ti systems fabricated by molten salt electrophoretic deposition: Experimental and first-principles calculation	19
Evaluation and screening of porous materials containing fluorine for carbon dioxide capture and separation	19
Establishing a data-driven strength model for β-tin by performing sym	19
Ab initio molecular dynamics study of interactions between isolated polyhedral oligomeric silsesquioxane trisilanols and aluminum	19
Machine learning-aided reparameterization of a united atom model for chemically intricate polymer networks subjected to large tensile deformation	19
DFT-1/2 for ionic insulators: Impact of self-energy potential on band gap correction	19
A first-principles investigation of high-pressure crystal structure and superconductivity in the Ti Ge system	19
Analysis of the strength–ductility balance of dual-phase steel using a combination of generative adversarial networks and finite element method	19
Machine Learning-Assisted design of boron and nitrogen doped graphene nanosheets with tailored thermomechanical properties	19
Editorial Board	19
Molecular dynamics study on transport process of membrane separation for carbon dioxide capture	19
Enhancing the high-temperature constitutive modeling of In706 superalloy using advanced artificial neural networks and attentive staged optimization algorithm	19
Investigation into the strength of β-Sn/α-CoSn3 and Co/α-CoSn3 interfaces with Ni-doped α-CoSn3 using first-principles calculations	19
A phase field study of retarded grain boundary motion by gas-filled pores in ultrafine-grained microstructure	19
Excellent p-type conductivity of β-CsPbI3 with defect Pb vacancy: First-principles	19
Electric field and strain tunable band alignment and photoelectric properties of α-In2Se3/Bi2S2Se ferroelectric van der Waals heterostructure	18
Modeling oxidation of Mo-Si-B alloys using a novel fractional cellular automata method	18
Transfer learning for predicting reorganization energy	18
Atomistic simulations and stochastic model of twinning and pyramidal slip nucleation at grain boundaries in Mg alloys	18
Structure-driven prediction and mechanism insights into piezoelectric performance of potassium sodium niobate via interpretable machine learning	18
Small-angle X-ray scattering simulations on a single Pt nanoparticle system: An analysis of structural characteristics	18
Elastic properties of Cu-Ni and Cu-Zn alloys based on first-principles calculations	18
Microscopic deformation mechanism of inelasticity in graphene foams under quasi-static tension and compression	18
Optimization of RF to alloy elastic modulus prediction based on cuckoo algorithm	18
Predictive potential of eigenvalues-based graphical indices for determining thermodynamic properties of polycyclic aromatic hydrocarbons with applications to polyacenes	18
Mechanism of enhanced CO adsorption on ZnO by transition metal (Sc, Ti, V, Cr, Mn) doping	18
Multi-scale analysis of thermoelastic properties of graphene foam/PDMS composites	18
Grain and grain boundary segmentation using machine learning with real and generated datasets	18
Mechanical and electronic properties of transition metal hexa-nitrides in hexagonal structure from density functional theory calculations	18
Miakhs carbon allotropes: Three novel two-dimensional carbon allotropes with sp2 + sp3 hybridized network	18
An ab initio molecular dynamics study on Ti2AlN(0001) surfaces	18
Monte-Carlo modeling of phonon thermal transport using DFT-based anisotropic dispersion relations over the full Brillouin zone	18
Two-dimensional ferroelectric heterostructures for overall water-splitting from DFT aspects	18
Multi-model Monte Carlo estimation for crystal plasticity structure–property simulations of additively manufactured metals	18
Out-of-plane constraint for 2D representative volume element model of dual phase steels under uniaxial tension	17
Multi-phase-field simulation of D019-χ transformation in Co-Al-W superalloy with L12-γ′ + fcc-γ phases	17
Editorial Board	17
Electronic structure and theoretical exfoliation of non-van der Waals carbonates into low-dimensional materials: A case of Y2(CO3)3	17
Demagnetization field simulation in hexagonal magnetic materials via Fast Fourier Transform	17
The JARVIS infrastructure is all you need for materials design	17
Reactive force field development and molecular dynamics simulation for thermochemical energy storage process based on potassium carbonate sesquihydrate	17
Incorporation of indium into GaN layers in the context of MOVPE thermodynamics and growth – Ab initio studies	17