Computational Materials Science

Article	Citations
Chemical and oxidation level dependence of mechanical response to uniaxial tensile stress in mono-layered GO nano-flakes	124
The role of anodic hydrogen evolution in magnesium alloy corrosion: A multiphase phase-field model approach	116
Mixing the transition metals in transition metal diborides	100
Editorial Board	97
The hardness and electrical conduction in TiB2 and MgB2: Computational insights	94
Structural, electronic, and optoelectronic properties in hybrid system Cs2Sn(I1−xBrx)6: DFT-based study	87
Molecular dynamics simulations of lanthanum chloride by deep learning potential	79
Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals	74
Prediction of the strength of aged Al-Cu alloys with non-hybrid and hybrid {1 0 0}Al plates	71
Quantum defects in BeO layered materials	67
Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite	64
Out-of-distribution detection with non-parametric density estimation for models predicting processing history of uranium ore concentrates	63
Electronic and optical properties of Yb-based 1-2-20 materials	60
Magnetic field and strain effects in Janus-like Weyl semimetals MoTeSe with four Weyl points	57
Assessing the unsaturated transport and adsorption properties of ions in nanopores of realistic hydrated-calcium-silicate gel using molecular dynamics simulations	56
Janus Zn3CdC2 and ZnCd3C2 monolayers in carbides: A first-principles study	55
Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes	55
First-principles study on Ga interactions with Pu surfaces and δ-Pu	54
Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study	54
Optimization of β-Ga2O3 photocathode performance based on first-principles calculations	53
Dimensionality and strain-dependent properties of Orthorhombic (100) NaTaO3 thin films: A comprehensive DFT investigation	52
Ab initio based interface characterization of non-magnetic FCC metals	52
Planar Fe:WS2/WS2/Fe:WS2 tunnel junction: Giant magnetoresistance and perfect spin filtering	51
Controllable product selectivity and reaction paths in CO2 electroreduction: A study of density functional theories of small Cu M clusters	50
Sensitivity of local cyclic deformation in lath martensite to flow rule and slip system in crystal plasticity	49

Emulating microstructural evolution during spinodal decomposition using a tensor decomposed convolutional and recurrent neural network	48
Data-driven prediction of ultimate tensile strength in low alloy steel: A machine learning approach	47
Dislocation activity in aluminum at ultra-high strain rates: Atomistic investigation and continuum modeling	47
Modeling of irradiation-induced microstructure evolution in Fe: Impact of Frenkel pair distribution	47
Spin polarization and band alignments in the KCaN2	46
Modeling sputtering deposition of MoS2	46
Molecular dynamics simulation and characterization of the low-temperature subsurface deposition of FeCoNiCrMn high-entropy alloy thin films	46
A mesoscopic model for the simulation of dynamic mechanical properties of filled elastomers: Filled binary polymer blends	46
Neural network molecular dynamics study of LiGe2(PO4)3: Investigation of structure	44
Trajectory-dependent electronic energy losses in ion range simulations	44
Mechanical property prediction of random copolymers using uncertainty-based active learning	43
SSFormer: Self-supervised transformer model for predicting the properties of crystalline materials	43
A computational framework for tracking grain boundaries in 3D image data: Quantifying boundary curvatures and velocities in polycrystalline materials	42
Chemical bond and intersite Hubbard corrections in <	42
Molecular dynamics simulation of the adsorption and coating stability of succinic acid on the surface of titanium nanoparticles	42
A deep learning strategy to calibrate heteroatomic interactions in metal alloys	42
Predicting nucleation textures in interstitial-free steel: Combined effect of oriented nucleation theory and strain-induced boundary migration	41
Automated identification and tracking of deformation twin structures in molecular dynamics simulations	40
Optimized deep networks for the classification of nanoparticles in scanning electron microscopy imaging	40
Local wrinkles of van der Waals heterostructures under nanoindentation	40
Angular-dependent interatomic potential for large-scale simulation of bcc and hcp multi-component refractory alloys	40
A machine learning approach to predict the structural and magnetic properties of Heusler alloy families	39
Deep learning inter-atomic potential for irradiation damage in 3C-SiC	39
Ab initio calculations and empirical potential assessments of the energy and structure of symmetric tilt grain boundaries in tungsten	39
A computational investigation of electron transport in defected Cu thin films	38
Performance of different traditional and machine learning-based atomistic potential functions in the simulation of mechanical behavior of Fe nanowires	38
Insights into electrolyte reactivity at the Li metal surface from density functional theory	38
First principles study on the structural, electronic, and thermophysical properties of BiFeO3	38
Computer vision of ferrite, pearlite, austenite, bainite, and martensite: A deep learning framework toward high-throughput analysis of steel microstructure	37
Investigation of pressure impact on physical characteristics of FeSe chalcogenide superconductor: Insights from first principles calculation	37
The structural exploration of thermodynamics and dynamics in Ti-Ni liquid by ab initio molecular dynamics simulation	37
A surrogate for computationally efficient crystal plasticity modeling via database and polynomial interpolation	37
Nickel-based polycrystalline superalloy composition design framework based on non-dominated sorting genetic algorithm II	37
Resistive switching behavior and bandgap analysis of two-dimensional HfS2 via density functional theory simulations	36
Incremental learning with heterogeneous data for morphology prediction in metal-organic frameworks	36
Unraveling the dynamics of stacking fault nucleation in ceramics: A case study of aluminum nitride	35
Pressure-induced phase-transition to Chern insulating state of IA-Mn-VA compounds	35
Evaluating the influence of non-glide strain on prismatic dislocation in Mg using density functional theory calculations and the Peierls–Nabarro model	35
Electronic and magnetic properties of penta-hexa-graphene nanoribbons	35
Phase-field modelling of electromigration-induced intergranular slit propagation in metal interconnects	35
Morphological evolution of γ' and γ'' precipitation in a model superalloy: Insights from 3D phase-field simulations	35
Investigations of divacancy defects and their interactions in 3C-SiC	34
2D-diffractogram analysis: Kinematic-diffraction simulator for neural-network training-data generation	34
First-principles study on the adsorption and dissociation of H2O on the ThO2 (111) surface	34
The exploration of physical properties of 2D MXenes M3N2 (M= Ti, Hf, Zr, Mo) through the first principles approach: The energy harvesting materials	33
Toward diverse polymer property prediction using transfer learning	33
Impact of van der Waals corrected functionals on monolayer GeSe polymorphs: An in-depth exploration	32
High pressure and high temperature behaviour of alkali-halide fluorite CaF2 for technological applications	32
Room temperature dislocation loop dynamics in body-centered cubic refractory multi-principal element alloys	31
Influence of surface energy anisotropy on nucleation and crystallographic texture of polycrystalline deposits	31

First-principles study of the electronic, optical, and photovoltaic properties of ferroelectric NaBiSe2	31
Calculation of thermomagnetic properties using first-principles density functional theory	31
Structural and rheological properties of CuZrAl metallic glasses under pressure preloading	31
The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems: A first-principles study	31
Effect of irradiation damage on the tensile deformation of α-zircon	31
Structural and electronic transformations of lithium selenide during delithiation: A density functional theory study	31
Benchmarking of massively parallel phase-field codes for directional solidification	30
Unlocking the thermoplasmonics effect in Au/MIL-53 hybrids upon the calculation of thermophysical and optical properties of MIL-53	30
Modulation of single order nonlinear optical materials to multi-order multi-functional nonlinear optical materials based on bis-(styryl)benzene derivatives	30
Topological ordering and spatial distribution of atomic clusters in Cu Zr metallic glasses	30
First-principles study of radiation defects in silicon	30
Unveiling the CO2	29
Accurate prediction of crystal structures and electronic structures of transition metal compounds using SCAN+U in a linear response approach	29
Twinning and antitwinning in body-centered cubic metals	29
Atomic mechanisms of oxidative behavior of ferrochromium alloys by water-oxygen environment	29
Diffusion in the TiN and Ti	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
On the construction of an efficient finite-element solver for phase-field simulations of many-particle solid-state-sintering processes	28
Prediction of the effective viscoelastic properties of polymer-based microstructure with randomly-placed linear elastic inclusions using convolutional neural network	28
Molybdenum segregation at grain boundaries in a nanograined Ni-Mo alloy: Implications for yielding behavior and plastic deformation modes	28
Investigating the effect of C3N membrane geometry on the separation and selectivity of gases	28
Adaptive loss weighting for machine learning interatomic potentials	28
Structural, electronic, magnetic and optical properties of rhombohedral (R3c) AlFeO3 perovskite: A spin-polarized first principles study	28
Sulfur dioxide adsorption on the BaTiO3(001)-2x2 surface: DFT study	27
Interfacial thermal resistance in stanene/ hexagonal boron nitride van der Waals heterostructures: A molecular dynamics study	27
Molecular simulation of helium-light hydrocarbon separation using a metal-organic framework and its derivative at ambient and lower temperatures	27
Effect of Σ5(2 1 0)[0 0 1] symmetric tilt grain boundary on the compatibility between iron and liquid lithium: Atomistic simulations	27
Machine learning in magnetism: Progress, challenges, and perspectives	27
C4N	27
Exciton-optical phonon coupling in non-spherical quantum dots: A resonant Raman study of InP/ZnSe nanocrystals	27
A machine-learning interatomic potential to understand primary radiation damage of silicon	26
ReaxFF molecular dynamics simulation of single-crystalline silicon plasma polishing and subsurface damage removal	26
Alkali-free aluminoborosilicate glass with high elastic modulus and low thermal expansion coefficient designed by structure gene modeling: Molecular dynamics simulations	26
A two-step data augmentation method based on generative adversarial network for hardness prediction of high entropy alloy	26
Fine-tuning bulk-oriented universal interatomic potentials for surfaces: accuracy, efficiency, and forgetting control	26
Influence of grain boundary energy on hydrogen segregation tendencies	26
First-principles study of the hydrogen-divacancy complexes in tetragonal Be12Ti	25
Permeability prediction of complex porous materials by conjugating generative adversarial and convolutional neural networks	25
Finite-temperature atomistic and continuum stress fields of coherent precipitates with a small lattice misfit	25
Layer-dependent structure-optoelectronic property relationships for two-dimensional ruddlesden-popper phase (BA)2Csn−1PbnBr3n+1 perovskites	25
High-throughput assessment of stability and mechanical properties of medium- and high-entropy carbides: Bridging empirical criteria and ab-initio calculations	25
Introduction to elastically isotropic β-Ti alloys	25
CurveDE: An image recognition tool for extracting stress-strain curve data of Superalloys	25
Stochastic model and simulation of GaN nanowires formation characterized by long incubation time followed by burst nucleation and growth	25
Mechanism of complete dehydrogenation of ammonia borane in electrochemical alkaline environment	25
Impurity point defects in Mg doping Al0.5Ga0.5N: A first principles study	25
Multitask learning via task embeddings for glass property prediction with improved sample efficiency	24
A two-step optimization approach for structures investigation of Pd-Ir bimetallic nanoclusters	24
Editorial Board	24
Structural prediction based on CALYPSO and theoretical calculation of mechanical and electrical properties of BAs compounds	24
Self-consistent charge density functional tight-binding (SCC-DFTB) parameterization and validation for Ti50Pd50-XRuX alloys	24
Molecular dynamics simulation unveiling anion charge and lattice volume dependent Li ion diffusion in lithium compounds	24
Effects of chemical complexity on the initial oxidation resistance of HfC1−N ceramics	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
Machine-learning enhanced thermal stability investigation of single Shockley stacking faults in 4H-SiC	23
Predicting the graphitization and mechanical properties of pyrolyzed carbyne polymers	23
Activation energy of homogeneous nucleation of Zr hydride: Density functional theory calculation	23
Editorial Board	23
Effect of carboxyl group introduction and graft modification on the thermal properties and Fe wall adsorption performance of HNBR	23
pySSpredict: A python-based solid-solution strength prediction toolkit for complex concentrated alloys	23
Stable single layer structures of aluminum oxide: Vibrational and electronic characterization of magnetic phases	23
Theoretical and molecular dynamics studies of critical resolved shear stress for rhombohedral twinning of sapphire	23
Pt3Zr alloy as a protective coating against oxidation and hydrogen attack on Zr-based components in nuclear reactors	23
Role of vibrational entropy in impurity segregation at grain boundaries in bcc iron	23
Electrons trapped in graphene magnetic quantum dots with mass term	23
Molecular dynamics simulation study to evaluate mechanical properties of plumbene using bending, oscillation and equilibrium MD approaches	23
Deep-learning potential molecular dynamics simulations of the structural and physical properties of rare-earth metal scandium	23
Bipolar ferromagnetic semiconductor with large magnetic moment: EuGe2 monolayer	23
A stochastic framework for evolving grain statistics using a neural network model for grain topology transformations	23
Maximising mechanical properties of aluminium alloys by microstructural optimisation using a coarsened surrogate model	23
Molecular dynamics investigation of the microscopic deformation and fracture mechanisms in C-S-H	22
Elastic investigation for the existence of B33 phase in TiNi shape memory alloys using atomistically informed Eshelby’s ellipsoidal inclusion	22
Predicting properties of high entropy carbides from their respective binaries	22
Structural and thermal-mechanical properties of Ln3Ta5O15 (Ln = Ce, Pr, Nd, Sm, Eu, Gd, Tb) for thermal barrier coatings	22
Investigation of the atomistic behavior in nanofinishing single-crystal aluminium nitride with hydroxyl radical ∙OH environment	22
FBformer: A four-body feature enhanced periodic graph transformer for crystal property prediction	22
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	22
High-throughput screening of H2 production catalysts from doped In2SSe monolayer: Valence electrons-based descriptor	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
Molecular dynamics simulation of friction coefficient of Fe-Al during lubrication	22
Magnetic characteristics and magnetocaloric effect of polyphenylene dendrimer bilayers: RKKY exchange interactions with a variety of non-magnetic layers	22
Inverse design of hypoeutectoid pearlite steel microstructures using a deep learning and genetic algorithm optimization framework	22
Effect of rigid body motion in phase-field models of solid-state sintering	22
Machine learning for domain transfer between simulated and experimental 2D X-ray diffraction patterns using generative adversarial networks	22
The effect of loading modes on the strain-dependent energy gap of CdTe quantum dots: A first-principles study	22
Multiscale calculation of carrier mobility in organic solids through the fine-tuned kinetic Monte Carlo simulation	21
Small-angle X-ray scattering simulations on a single Pt nanoparticle system: An analysis of structural characteristics	21
Modified extended Finnis Sinclair potential for cubic crystal metal	21
Effect of change in number of electrons to optical properties and surface plasmon resonance of noble metals	21
Mechanistic insights into the electrical properties of Ti3C2T2/WS2 (T = F, O, OH) interfaces tuned by functional groups	21
Ab initio molecular dynamics of paramagnetic uranium mononitride (UN) using disordered local moments	21
ExaCA: A performance portable exascale cellular automata application for alloy solidification modeling	21
Molecular dynamics simulation of oxidation growth of ZnO nanopillars	21
First principle calculation of thermal conversion properties of W-Al2O3 based solar selective absorbing coating	21
Utilizing soft labels of Convolutional Neural networks for predicting quantum transmission probability: An application to high-dimensional data prediction	21
Coalescence-enhanced melting in the incipient stage of surface melting	21
Vibrational identification of oxygen adsorbed PtX <	21
Anisotropic physics-regularized interpretable machine learning of microstructure evolution	21
First principles study of the structure and properties of Nb-Sn alloys under high pressure	21
A review on two-dimensional (2D) magnetic materials and their potential applications in spintronics and spin-caloritronic	21
Atomistic study of capturing mechanism for defects of anti-reflective coating by polymer membranes	21
Comprehensive evaluation of structural stability and optoelectronic performance of double perovskites Cs2AuMCl6 (M = Sb, Bi): Insights from theoretical perspectives	21
Atomistic investigation of modulating structural heterogeneities to achieve strength-ductility synergy in metallic glasses	21
Multi-fidelity machine learning models for structure–property mapping of organic electronics	21
Molecular simulation-based developer screening for molecular glass photoresists	21
High-efficient helium purification through a novel Si-PWN zeolite membrane: Insights from molecular simulations	20
Inverse analysis of anisotropy of solid-liquid interfacial free energy based on machine learning	20
Atomic sizes of Cu and Au in Cu-Au solid solution and the lattice relaxation effects on disorder-Cu3Au phase equilibria	20
Batch active learning for accelerating the development of interatomic potentials	20
Virtual reassembling of 3D fragments for the data-driven analysis of fracture mechanisms in multi-component materials	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
Editorial Board	20
Impact of amorphous pockets on displacement damage evolution in silicon	20
SGNN-T: Space graph neural network coupled transformer for molecular property prediction	20
Molecular statistics: A novel computationally efficient modeling approach to simulate thermodynamic properties of solid materials up to the melting point	20
Predicting solid–liquid interfacial characteristics during rapid solidification	20
Tuning the mechanical anisotropy of biphenylene by boron and nitrogen doping	20
Substitution effect in the graph model of polymerisation parametrised by atomistic simulations	20
Electronic properties of InSe/CNT heterojunctions with the modulation of electric field and vacancy defects	20
Geometric and electronic properties of two kinds of CrO2 magnetic monolayers: D3d and D2h phases	20
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	20
Tunable Schottky-to-Ohmic contacts in Cr₂Ge₂Te₆/Fe₃GeTe₂ van der Waals heterostructures via perpendicular electric field	20
Novel single layers of holey crystalline strcutures of Hf	19
Adaptive neuro-fuzzy inference system approach for tensile properties prediction of LPDC A357 aluminum alloy	19
DFT-1/2 for ionic insulators: Impact of self-energy potential on band gap correction	19
Evaluation and screening of porous materials containing fluorine for carbon dioxide capture and separation	19
Modeling oxidation of Mo-Si-B alloys using a novel fractional cellular automata method	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
A first-principles investigation of high-pressure crystal structure and superconductivity in the Ti Ge system	19
Optimization of RF to alloy elastic modulus prediction based on cuckoo algorithm	19
Interfacial bonding mechanisms in TiB2/Ti systems fabricated by molten salt electrophoretic deposition: Experimental and first-principles calculation	19
Multi-task learning of solute segregation energy across multiple alloy systems	19
Editorial Board	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
An ab initio molecular dynamics study on Ti2AlN(0001) surfaces	19
Machine Learning-Assisted design of boron and nitrogen doped graphene nanosheets with tailored thermomechanical properties	18
Molecular dynamics study on transport process of membrane separation for carbon dioxide capture	18
Transfer learning for predicting reorganization energy	18
Incorporation of indium into GaN layers in the context of MOVPE thermodynamics and growth – Ab initio studies	18
Simulation studies of the stability and growth kinetics of Pt-Sn phases using a machine learning interatomic potential	18
Hybrid nonlinear preconditioning approach for phase-field model with double-obstacle potential	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
Microscopic deformation mechanism of inelasticity in graphene foams under quasi-static tension and compression	18
Molecular dynamics study of graphene-coated reinforced tribomechanical properties: Hard versus soft substrates	18
Atomistic study of irradiation-induced plastic and lattice strain in tungsten	18
Excellent p-type conductivity of β-CsPbI3 with defect Pb vacancy: First-principles	18
A phase field study of retarded grain boundary motion by gas-filled pores in ultrafine-grained microstructure	18
Mechanical and electronic properties of transition metal hexa-nitrides in hexagonal structure from density functional theory calculations	18
Ultrafast processes simulation under femtosecond laser irradiation of Gallium Nitride thin films	18
Electric field and strain tunable band alignment and photoelectric properties of α-In2Se3/Bi2S2Se ferroelectric van der Waals heterostructure	18
Machine learning-driven property prediction for materials in data-scarcity scenarios: Ensemble of experts approach	18
An analytical method to quantify the statistics of energy landscapes in random solid solutions	17
Mining the relationship between microstructural characteristics and dynamic compression properties of dual-phase titanium alloys via data-driven random forest and finite element simulation	17
DA-VEGAN: Differentiably Augmenting VAE-GAN for microstructure reconstruction from extremely small data sets	17
Theoretical study of TiO2 phase stability through DFT + U and machine learning	17
Grain size impact on energy storage properties of polycrystalline antiferroelectrics: A phase-field study	17
Two-dimensional ferroelectric heterostructures for overall water-splitting from DFT aspects	17
Application of Gaussian processes and transfer learning to prediction and analysis of polymer properties	17
Atomistic simulations and stochastic model of twinning and pyramidal slip nucleation at grain boundaries in Mg alloys	17
A consistent phase field model for brittle fracture with new crack driving force	17
Hydrogen and water interactions with CrMnFeCoNi alloy from density functional theory calculations	17
Advanced machine learning analysis of radiation hardening in reduced-activation ferritic/martensitic steels	17
Multi-model Monte Carlo estimation for crystal plasticity structure–property simulations of additively manufactured metals	17
Grain and grain boundary segmentation using machine learning with real and generated datasets	17
Structure-driven prediction and mechanism insights into piezoelectric performance of potassium sodium niobate via interpretable machine learning	17
Mechanism of enhanced CO adsorption on ZnO by transition metal (Sc, Ti, V, Cr, Mn) doping	17
Monte-Carlo modeling of phonon thermal transport using DFT-based anisotropic dispersion relations over the full Brillouin zone	17
Multi-scale analysis of thermoelastic properties of graphene foam/PDMS composites	17