Computational Materials Science

Article	Citations
Chemical and oxidation level dependence of mechanical response to uniaxial tensile stress in mono-layered GO nano-flakes	107
The role of anodic hydrogen evolution in magnesium alloy corrosion: A multiphase phase-field model approach	86
Mixing the transition metals in transition metal diborides	85
Editorial Board	82
Predicting nucleation textures in interstitial-free steel: Combined effect of oriented nucleation theory and strain-induced boundary migration	78
First-principles study of the electronic, optical, and photovoltaic properties of ferroelectric NaBiSe2	77
Effect of irradiation damage on the tensile deformation of α-zircon	77
Morphological evolution of γ' and γ'' precipitation in a model superalloy: Insights from 3D phase-field simulations	76
Quantum defects in BeO layered materials	75
Resistive switching behavior and bandgap analysis of two-dimensional HfS2 via density functional theory simulations	75
Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite	68
A computational investigation of electron transport in defected Cu thin films	68
Out-of-distribution detection with non-parametric density estimation for models predicting processing history of uranium ore concentrates	65
Electronic and optical properties of Yb-based 1-2-20 materials	64
Existence of two-dimensional hole gas at the interface of Bi(Zn, Ti)O	62
The structural exploration of thermodynamics and dynamics in Ti-Ni liquid by ab initio molecular dynamics simulation	60
Magnetic field and strain effects in Janus-like Weyl semimetals MoTeSe with four Weyl points	59
Assessing the unsaturated transport and adsorption properties of ions in nanopores of realistic hydrated-calcium-silicate gel using molecular dynamics simulations	58
Unraveling the dynamics of stacking fault nucleation in ceramics: A case study of aluminum nitride	55
Phase-field modelling of electromigration-induced intergranular slit propagation in metal interconnects	53
Calculation of thermomagnetic properties using first-principles density functional theory	52
Janus Zn3CdC2 and ZnCd3C2 monolayers in carbides: A first-principles study	52
Forward to the rising stars virtual special issue of computational materials science	51
Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes	50
Modeling of irradiation-induced microstructure evolution in Fe: Impact of Frenkel pair distribution	50

Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study	49
Scalable morphological accessibility of complex microstructures	48
First-principles study on Ga interactions with Pu surfaces and δ-Pu	48
Local ordering and interatomic bonding in magnetostrictive Fe	48
High pressure and high temperature behaviour of alkali-halide fluorite CaF2 for technological applications	47
The hardness and electrical conduction in TiB2 and MgB2: Computational insights	47
Room temperature dislocation loop dynamics in body-centered cubic refractory multi-principal element alloys	46
Performance of different traditional and machine learning-based atomistic potential functions in the simulation of mechanical behavior of Fe nanowires	45
Structural and electronic transformations of lithium selenide during delithiation: A density functional theory study	45
Ab initio based interface characterization of non-magnetic FCC metals	44
Planar Fe:WS2/WS2/Fe:WS2 tunnel junction: Giant magnetoresistance and perfect spin filtering	43
Dimensionality and strain-dependent properties of Orthorhombic (100) NaTaO3 thin films: A comprehensive DFT investigation	43
Sensitivity of local cyclic deformation in lath martensite to flow rule and slip system in crystal plasticity	41
Tunable indirect to direct band gap transition of Fe2	41
Neural network molecular dynamics study of LiGe2(PO4)3: Investigation of structure	41
Controllable product selectivity and reaction paths in CO2 electroreduction: A study of density functional theories of small Cu M clusters	41
Emulating microstructural evolution during spinodal decomposition using a tensor decomposed convolutional and recurrent neural network	40
Nickel-based polycrystalline superalloy composition design framework based on non-dominated sorting genetic algorithm II	40
Automated identification and tracking of deformation twin structures in molecular dynamics simulations	40
A surrogate for computationally efficient crystal plasticity modeling via database and polynomial interpolation	40
Toward diverse polymer property prediction using transfer learning	40
Incremental learning with heterogeneous data for morphology prediction in metal-organic frameworks	40
2D-diffractogram analysis: Kinematic-diffraction simulator for neural-network training-data generation	39
Insights into electrolyte reactivity at the Li metal surface from density functional theory	38
Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals	38
Prediction of the strength of aged Al-Cu alloys with non-hybrid and hybrid {1 0 0}Al plates	37
Investigation of pressure impact on physical characteristics of FeSe chalcogenide superconductor: Insights from first principles calculation	37
A mesoscopic model for the simulation of dynamic mechanical properties of filled elastomers: Filled binary polymer blends	37
Data-driven prediction of ultimate tensile strength in low alloy steel: A machine learning approach	36
Pressure-induced phase-transition to Chern insulating state of IA-Mn-VA compounds	36
Mechanical property prediction of random copolymers using uncertainty-based active learning	36
Modeling sputtering deposition of MoS2	36
First principles study on the structural, electronic, and thermophysical properties of BiFeO3	35
Influence of surface energy anisotropy on nucleation and crystallographic texture of polycrystalline deposits	35
A machine learning approach to predict the structural and magnetic properties of Heusler alloy families	34
Twinning and antitwinning in body-centered cubic metals	34
Angular-dependent interatomic potential for large-scale simulation of bcc and hcp multi-component refractory alloys	34
Optimization of β-Ga2O3 photocathode performance based on first-principles calculations	34
Segregation behavior of alloying elements and its effects on stacking fault of γ′ phase in Ni-based superalloys: First-principles study	34
The exploration of physical properties of 2D MXenes M3N2 (M= Ti, Hf, Zr, Mo) through the first principles approach: The energy harvesting materials	34
Structural and rheological properties of CuZrAl metallic glasses under pressure preloading	34
Spin polarization and band alignments in the KCaN2	33
Molecular dynamics simulation and characterization of the low-temperature subsurface deposition of FeCoNiCrMn high-entropy alloy thin films	33
Chemical bond and intersite Hubbard corrections in <	33
The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems: A first-principles study	33
Dislocation activity in aluminum at ultra-high strain rates: Atomistic investigation and continuum modeling	33
Electronic and magnetic properties of penta-hexa-graphene nanoribbons	32
Local wrinkles of van der Waals heterostructures under nanoindentation	32
Computer vision of ferrite, pearlite, austenite, bainite, and martensite: A deep learning framework toward high-throughput analysis of steel microstructure	32
Evaluating the influence of non-glide strain on prismatic dislocation in Mg using density functional theory calculations and the Peierls–Nabarro model	32

Molecular dynamics simulations of lanthanum chloride by deep learning potential	31
Structural, electronic, and optoelectronic properties in hybrid system Cs2Sn(I1−xBrx)6: DFT-based study	31
Impact of van der Waals corrected functionals on monolayer GeSe polymorphs: An in-depth exploration	31
Magnetic characteristics and magnetocaloric effect of polyphenylene dendrimer bilayers: RKKY exchange interactions with a variety of non-magnetic layers	30
Diffusion in the TiN and Ti	30
Accurate prediction of crystal structures and electronic structures of transition metal compounds using SCAN+U in a linear response approach	30
Optimized deep networks for the classification of nanoparticles in scanning electron microscopy imaging	30
First-principles study of radiation defects in silicon	30
Ab initio calculations and empirical potential assessments of the energy and structure of symmetric tilt grain boundaries in tungsten	30
Deep learning inter-atomic potential for irradiation damage in 3C-SiC	30
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
Molecular simulation-based developer screening for molecular glass photoresists	29
Machine-learning enhanced thermal stability investigation of single Shockley stacking faults in 4H-SiC	29
Atomic mechanisms of oxidative behavior of ferrochromium alloys by water-oxygen environment	29
First principles study of the structure and properties of Nb-Sn alloys under high pressure	29
Effect of Σ5(2 1 0)[0 0 1] symmetric tilt grain boundary on the compatibility between iron and liquid lithium: Atomistic simulations	28
Molecular dynamics and first-principles investigation of tribological behaviors of black phosphorus-coated substrates	28
Molecular dynamics investigation of the microscopic deformation and fracture mechanisms in C-S-H	28
Layer-dependent structure-optoelectronic property relationships for two-dimensional ruddlesden-popper phase (BA)2Csn−1PbnBr3n+1 perovskites	28
Self-consistent charge density functional tight-binding (SCC-DFTB) parameterization and validation for Ti50Pd50-XRuX alloys	28
Mechanism of complete dehydrogenation of ammonia borane in electrochemical alkaline environment	28
Mechanistic insights into the electrical properties of Ti3C2T2/WS2 (T = F, O, OH) interfaces tuned by functional groups	28
Elastic investigation for the existence of B33 phase in TiNi shape memory alloys using atomistically informed Eshelby’s ellipsoidal inclusion	28
Molecular dynamics study on the crack propagation in carbon doped polycrystalline boron-nitride nanosheets	28
Mechanisms of ethanol dehydration to ethylene on γ-Al2O3（100）and (110C): A combined DFT and KMC study	27
Editorial Board	27
Role of vibrational entropy in impurity segregation at grain boundaries in bcc iron	27
C4N	27
Finite-temperature atomistic and continuum stress fields of coherent precipitates with a small lattice misfit	27
Molecular dynamics simulation of oxidation growth of ZnO nanopillars	27
Theoretical exploration of ternary nitrides for high-efficiency ferroelectric photovoltaics	27
Maximising mechanical properties of aluminium alloys by microstructural optimisation using a coarsened surrogate model	27
A two-step optimization approach for structures investigation of Pd-Ir bimetallic nanoclusters	27
Multiscale calculation of carrier mobility in organic solids through the fine-tuned kinetic Monte Carlo simulation	27
Ab initio molecular dynamics of paramagnetic uranium mononitride (UN) using disordered local moments	27
Anisotropic physics-regularized interpretable machine learning of microstructure evolution	26
Molecular dynamics simulation unveiling anion charge and lattice volume dependent Li ion diffusion in lithium compounds	26
Introduction to elastically isotropic β-Ti alloys	25
First-principles study of the hydrogen-divacancy complexes in tetragonal Be12Ti	25
Editorial Board	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
Stochastic model and simulation of GaN nanowires formation characterized by long incubation time followed by burst nucleation and growth	25
Computationally developed acrylated epoxidized methyl ester based pressure-sensitive adhesives	25
Modified extended Finnis Sinclair potential for cubic crystal metal	25
Impurity point defects in Mg doping Al0.5Ga0.5N: A first principles study	25
Editorial Board	25
Atomistic investigation of modulating structural heterogeneities to achieve strength-ductility synergy in metallic glasses	24
On the construction of an efficient finite-element solver for phase-field simulations of many-particle solid-state-sintering processes	24
Prediction of the effective viscoelastic properties of polymer-based microstructure with randomly-placed linear elastic inclusions using convolutional neural network	24
Structural prediction based on CALYPSO and theoretical calculation of mechanical and electrical properties of BAs compounds	24
Vibrational identification of oxygen adsorbed PtX <	24
Unveiling the CO2	24
Deep-learning potential molecular dynamics simulations of the structural and physical properties of rare-earth metal scandium	24
Structural, electronic, magnetic and optical properties of rhombohedral (R3c) AlFeO3 perovskite: A spin-polarized first principles study	24
Bipolar ferromagnetic semiconductor with large magnetic moment: EuGe2 monolayer	24
Effect of rigid body motion in phase-field models of solid-state sintering	24
The effect of loading modes on the strain-dependent energy gap of CdTe quantum dots: A first-principles study	24
High-throughput screening of H2 production catalysts from doped In2SSe monolayer: Valence electrons-based descriptor	24
A stochastic framework for evolving grain statistics using a neural network model for grain topology transformations	24
Molecular dynamics simulation of friction coefficient of Fe-Al during lubrication	23
Multi-fidelity machine learning models for structure–property mapping of organic electronics	23
A machine-learning interatomic potential to understand primary radiation damage of silicon	23
A review on the application of lattice Boltzmann method for melting and solidification problems	23
Molecular dynamics simulation study to evaluate mechanical properties of plumbene using bending, oscillation and equilibrium MD approaches	23
Electrons trapped in graphene magnetic quantum dots with mass term	23
Pt3Zr alloy as a protective coating against oxidation and hydrogen attack on Zr-based components in nuclear reactors	23
Theoretical and molecular dynamics studies of critical resolved shear stress for rhombohedral twinning of sapphire	23
Molybdenum segregation at grain boundaries in a nanograined Ni-Mo alloy: Implications for yielding behavior and plastic deformation modes	23
Numerical modeling of dendrite growth in a steady magnetic field using the two relaxation times lattice Boltzmann-phase field model	23
A review on two-dimensional (2D) magnetic materials and their potential applications in spintronics and spin-caloritronic	23
Effect of carboxyl group introduction and graft modification on the thermal properties and Fe wall adsorption performance of HNBR	23
Alkali-free aluminoborosilicate glass with high elastic modulus and low thermal expansion coefficient designed by structure gene modeling: Molecular dynamics simulations	23
Interfacial thermal resistance in stanene/ hexagonal boron nitride van der Waals heterostructures: A molecular dynamics study	23
Predicting properties of high entropy carbides from their respective binaries	22
Permeability prediction of complex porous materials by conjugating generative adversarial and convolutional neural networks	22
High-throughput assessment of stability and mechanical properties of medium- and high-entropy carbides: Bridging empirical criteria and ab-initio calculations	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
Effects of chemical complexity on the initial oxidation resistance of HfC1−N ceramics	22

Comprehensive evaluation of structural stability and optoelectronic performance of double perovskites Cs2AuMCl6 (M = Sb, Bi): Insights from theoretical perspectives	22
Predicting the graphitization and mechanical properties of pyrolyzed carbyne polymers	22
Activation energy of homogeneous nucleation of Zr hydride: Density functional theory calculation	22
Investigating the effect of C3N membrane geometry on the separation and selectivity of gases	22
Stable single layer structures of aluminum oxide: Vibrational and electronic characterization of magnetic phases	22
Effect of change in number of electrons to optical properties and surface plasmon resonance of noble metals	22
Adaptive loss weighting for machine learning interatomic potentials	22
pySSpredict: A python-based solid-solution strength prediction toolkit for complex concentrated alloys	22
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
Geometric and electronic properties of two kinds of CrO2 magnetic monolayers: D3d and D2h phases	21
Atomistic study of irradiation-induced plastic and lattice strain in tungsten	21
Monte Carlo simulation of solution polymerization of butyl acrylate over a wide range of temperatures	21
Coalescence-enhanced melting in the incipient stage of surface melting	21
ExaCA: A performance portable exascale cellular automata application for alloy solidification modeling	21
A two-step data augmentation method based on generative adversarial network for hardness prediction of high entropy alloy	21
Atomistic study of capturing mechanism for defects of anti-reflective coating by polymer membranes	21
Dislocation emission and propagation under a nano-indenter in a model high entropy alloy	21
ReaxFF molecular dynamics simulation of single-crystalline silicon plasma polishing and subsurface damage removal	21
Investigation into the strength of β-Sn/α-CoSn3 and Co/α-CoSn3 interfaces with Ni-doped α-CoSn3 using first-principles calculations	21
Small-angle X-ray scattering simulations on a single Pt nanoparticle system: An analysis of structural characteristics	21
Sulfur dioxide adsorption on the BaTiO3(001)-2x2 surface: DFT study	21
Machine learning-aided reparameterization of a united atom model for chemically intricate polymer networks subjected to large tensile deformation	21
Molecular dynamics study on transport process of membrane separation for carbon dioxide capture	21
Ab initio molecular dynamics study of interactions between isolated polyhedral oligomeric silsesquioxane trisilanols and aluminum	20
A molecular study of humid CO2 adsorption capacity by Mg-MOF-74 surfaces with ligand functionalization	20
DA-VEGAN: Differentiably Augmenting VAE-GAN for microstructure reconstruction from extremely small data sets	20
Grain and grain boundary segmentation using machine learning with real and generated datasets	20
Adaptive neuro-fuzzy inference system approach for tensile properties prediction of LPDC A357 aluminum alloy	20
Electronic properties of InSe/CNT heterojunctions with the modulation of electric field and vacancy defects	20
Atomic sizes of Cu and Au in Cu-Au solid solution and the lattice relaxation effects on disorder-Cu3Au phase equilibria	20
Multi-model Monte Carlo estimation for crystal plasticity structure–property simulations of additively manufactured metals	20
Tunable Schottky-to-Ohmic contacts in Cr₂Ge₂Te₆/Fe₃GeTe₂ van der Waals heterostructures via perpendicular electric field	20
Machine learning-driven property prediction for materials in data-scarcity scenarios: Ensemble of experts approach	20
Machine Learning-Assisted design of boron and nitrogen doped graphene nanosheets with tailored thermomechanical properties	20
Molecular statistics: A novel computationally efficient modeling approach to simulate thermodynamic properties of solid materials up to the melting point	20
Virtual reassembling of 3D fragments for the data-driven analysis of fracture mechanisms in multi-component materials	20
First principle calculation of thermal conversion properties of W-Al2O3 based solar selective absorbing coating	20
Editorial Board	20
A consistent phase field model for brittle fracture with new crack driving force	20
Application of Gaussian processes and transfer learning to prediction and analysis of polymer properties	20
Enhancing the high-temperature constitutive modeling of In706 superalloy using advanced artificial neural networks and attentive staged optimization algorithm	20
Size and stoichiometric dependence of thermal conductivities of In Ga N: A molecular dynamics study	20
Microscopic deformation mechanism of inelasticity in graphene foams under quasi-static tension and compression	20
The JARVIS infrastructure is all you need for materials design	19
Transfer learning for predicting reorganization energy	19
Tuning the mechanical anisotropy of biphenylene by boron and nitrogen doping	19
Two-dimensional ferroelectric heterostructures for overall water-splitting from DFT aspects	19
How asymmetric chirality and chain density affect chain stiffness of polymer melts	19
Ultrafast processes simulation under femtosecond laser irradiation of Gallium Nitride thin films	19
A phase field study of retarded grain boundary motion by gas-filled pores in ultrafine-grained microstructure	19
Modeling oxidation of Mo-Si-B alloys using a novel fractional cellular automata method	19
Incorporation of indium into GaN layers in the context of MOVPE thermodynamics and growth – Ab initio studies	19
First-principles investigation of hydrogen interaction with Cu/WC interface	19
Inverse analysis of anisotropy of solid-liquid interfacial free energy based on machine learning	19
Multi-scale analysis of thermoelastic properties of graphene foam/PDMS composites	19
ADASYN-assisted machine learning for phase prediction of high entropy carbides	19
First-principles studies of the concentration-dependent tritium diffusion in the zirconium hydrides with and without Sn impurity	19
Simulation studies of the stability and growth kinetics of Pt-Sn phases using a machine learning interatomic potential	19
Editorial Board	19
Substitution effect in the graph model of polymerisation parametrised by atomistic simulations	19
Predictive potential of eigenvalues-based graphical indices for determining thermodynamic properties of polycyclic aromatic hydrocarbons with applications to polyacenes	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
Structure and lattice thermal conductivity of grain boundaries in silicon by using machine learning potential and molecular dynamics	18
Towards predictive simulations of spinodal decomposition in Fe-Cr alloys	18
Hydrogen and water interactions with CrMnFeCoNi alloy from density functional theory calculations	18
Miakhs carbon allotropes: Three novel two-dimensional carbon allotropes with sp2 + sp3 hybridized network	18
Electric field and strain tunable band alignment and photoelectric properties of α-In2Se3/Bi2S2Se ferroelectric van der Waals heterostructure	18
Excellent p-type conductivity of β-CsPbI3 with defect Pb vacancy: First-principles	18
Batch active learning for accelerating the development of interatomic potentials	18
Impact of amorphous pockets on displacement damage evolution in silicon	18
DFT-1/2 for ionic insulators: Impact of self-energy potential on band gap correction	18
Utilizing soft labels of Convolutional Neural networks for predicting quantum transmission probability: An application to high-dimensional data prediction	18
Development of neural network potential for MD simulation and its application to TiN	18
Advanced machine learning analysis of radiation hardening in reduced-activation ferritic/martensitic steels	18
An analytical method to quantify the statistics of energy landscapes in random solid solutions	18
Mechanical and electronic properties of transition metal hexa-nitrides in hexagonal structure from density functional theory calculations	18
High-efficient helium purification through a novel Si-PWN zeolite membrane: Insights from molecular simulations	18
Predicting solid–liquid interfacial characteristics during rapid solidification	18
Establishing a data-driven strength model for β-tin by performing sym	18
Molecular dynamics study of graphene-coated reinforced tribomechanical properties: Hard versus soft substrates	18
Nanolevel friction behavior of carbon nanotube/epoxy nanocomposite coating under the effect of different temperature using molecular dynamics simulation	18
Investigating the effect of chemical structures on water sorption and diffusion in amine-cured epoxy resins by molecular dynamics simulations	18
Monte-Carlo modeling of phonon thermal transport using DFT-based anisotropic dispersion relations over the full Brillouin zone	18
Novel single layers of holey crystalline strcutures of Hf	18
Configuration defects-induced energy loss of a self-shrinking nanonetwork under cyclic biaxial stretching-shrinking	18
Optimization of RF to alloy elastic modulus prediction based on cuckoo algorithm	18
Atomistic simulations and stochastic model of twinning and pyramidal slip nucleation at grain boundaries in Mg alloys	18
An ab initio molecular dynamics study on Ti2AlN(0001) surfaces	18
Multi-task learning of solute segregation energy across multiple alloy systems	18
Analysis of the strength–ductility balance of dual-phase steel using a combination of generative adversarial networks and finite element method	18
CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystals	18
First-principles study of structural disorder, site preference, chemical bonding and transport properties of Mg-doped tetrahedrite	17
Strain effect on the defect formation and diffusion in Ti2AlC and Ti3AlC2: A first-principles study	17
Thermoelectric properties of Heusler ferrimagnetic semiconductors CrVXAl (X = Ti, Zr or Hf): A theoretical investigation using r17
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