Computational Materials Science

Article	Citations
First-principles study of radiation defects in silicon	170
2D-diffractogram analysis: Kinematic-diffraction simulator for neural-network training-data generation	96
Spin polarization and band alignments in the KCaN2	78
Rapid screening of high-entropy alloys using neural networks and constituent elements	75
Exploring the necessary complexity of interatomic potentials	71
Ab initio based interface characterization of non-magnetic FCC metals	64
Nickel-based polycrystalline superalloy composition design framework based on non-dominated sorting genetic algorithm II	61
First principles study on the structural, electronic, and thermophysical properties of BiFeO3	59
Editorial Board	57
Mixing the transition metals in transition metal diborides	57
Magnetic field and strain effects in Janus-like Weyl semimetals MoTeSe with four Weyl points	56
Structural, electronic, and optoelectronic properties in hybrid system Cs2Sn(I1−xBrx)6: DFT-based study	56
Phase-field modelling of electromigration-induced intergranular slit propagation in metal interconnects	54
Modeling sputtering deposition of MoS2	54
Forward to the rising stars virtual special issue of computational materials science	53
Planar Fe:WS2/WS2/Fe:WS2 tunnel junction: Giant magnetoresistance and perfect spin filtering	53
Ab initio calculations and empirical potential assessments of the energy and structure of symmetric tilt grain boundaries in tungsten	52
Scalable morphological accessibility of complex microstructures	51
Existence of two-dimensional hole gas at the interface of Bi(Zn, Ti)O	50
Performance of different traditional and machine learning-based atomistic potential functions in the simulation of mechanical behavior of Fe nanowires	50
Chemo-thermomechanical behaviors of Enzyme-degradable shape memory composite and its heat-enzyme triggered shape memory properties	48
Influence of surface energy anisotropy on nucleation and crystallographic texture of polycrystalline deposits	48
Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study	46
Atomistic aspects of the temperature effect on fracture toughness of a silicon single crystal	45
Janus Zn3CdC2 and ZnCd3C2 monolayers in carbides: A first-principles study	45

First-principles study on Ga interactions with Pu surfaces and δ-Pu	44
High pressure and high temperature behaviour of alkali-halide fluorite CaF2 for technological applications	44
Modeling of irradiation-induced microstructure evolution in Fe: Impact of Frenkel pair distribution	44
Temperature effect on irradiation damage in equiatomic multi-component alloys	44
Crystal stabilities and electronic properties of thorium silicide under ambient conditions and high pressures from a first-principles study	44
Quantum defects in BeO layered materials	42
Dislocation activity in aluminum at ultra-high strain rates: Atomistic investigation and continuum modeling	42
The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems: A first-principles study	41
A computational investigation of electron transport in defected Cu thin films	41
Evaluating the influence of non-glide strain on prismatic dislocation in Mg using density functional theory calculations and the Peierls–Nabarro model	40
Investigation of pressure impact on physical characteristics of FeSe chalcogenide superconductor: Insights from first principles calculation	40
Local ordering and interatomic bonding in magnetostrictive Fe	38
Mechanical property prediction of random copolymers using uncertainty-based active learning	38
Electronic and optical properties of Yb-based 1-2-20 materials	38
Unraveling the dynamics of stacking fault nucleation in ceramics: A case study of aluminum nitride	37
Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite	37
Effect of irradiation damage on the tensile deformation of α-zircon	36
Structural and rheological properties of CuZrAl metallic glasses under pressure preloading	36
Local wrinkles of van der Waals heterostructures under nanoindentation	36
Twinning and antitwinning in body-centered cubic metals	36
Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals	36
Optimization of β-Ga2O3 photocathode performance based on first-principles calculations	35
A mesoscopic model for the simulation of dynamic mechanical properties of filled elastomers: Filled binary polymer blends	35
Multiphase-field simulation of the solution heat treatment process in a Ni-based superalloy	35
Emulating microstructural evolution during spinodal decomposition using a tensor decomposed convolutional and recurrent neural network	35
Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes	35
Prediction of the strength of aged Al-Cu alloys with non-hybrid and hybrid {1 0 0}Al plates	35
Toward diverse polymer property prediction using transfer learning	34
The hardness and electrical conduction in TiB2 and MgB2: Computational insights	34
Controllable product selectivity and reaction paths in CO2 electroreduction: A study of density functional theories of small Cu M clusters	34
Optimized deep networks for the classification of nanoparticles in scanning electron microscopy imaging	34
Segregation behavior of alloying elements and its effects on stacking fault of γ′ phase in Ni-based superalloys: First-principles study	34
Neural network molecular dynamics study of LiGe2(PO4)3: Investigation of structure	34
Impact of van der Waals corrected functionals on monolayer GeSe polymorphs: An in-depth exploration	33
Sensitivity of local cyclic deformation in lath martensite to flow rule and slip system in crystal plasticity	32
Assessing the unsaturated transport and adsorption properties of ions in nanopores of realistic hydrated-calcium-silicate gel using molecular dynamics simulations	32
Molecular dynamics simulations of lanthanum chloride by deep learning potential	32
The exploration of physical properties of 2D MXenes M3N2 (M= Ti, Hf, Zr, Mo) through the first principles approach: The energy harvesting materials	31
Predicting nucleation textures in interstitial-free steel: Combined effect of oriented nucleation theory and strain-induced boundary migration	31
Accelerated discovery of single-phase refractory high entropy alloys assisted by machine learning	31
Dimensionality and strain-dependent properties of Orthorhombic (100) NaTaO3 thin films: A comprehensive DFT investigation	31
Tunable indirect to direct band gap transition of Fe2	31
Automated identification and tracking of deformation twin structures in molecular dynamics simulations	31
A machine learning approach to predict the structural and magnetic properties of Heusler alloy families	31
Stochastic modelling of 3D fiber structures imaged with X-ray microtomography	31
Polymer informatics: Expert-in-the-loop in QSPR modeling of refractive index	30
The structural exploration of thermodynamics and dynamics in Ti-Ni liquid by ab initio molecular dynamics simulation	30
C4N	30
Calculation of thermomagnetic properties using first-principles density functional theory	30
Biased screening for multi-component materials with Structures of Alloy Generation And Recognition (SAGAR)	30

Accurate prediction of crystal structures and electronic structures of transition metal compounds using SCAN+U in a linear response approach	30
Deep learning inter-atomic potential for irradiation damage in 3C-SiC	30
Room temperature dislocation loop dynamics in body-centered cubic refractory multi-principal element alloys	30
Investigation of the atomistic behavior in nanofinishing single-crystal aluminium nitride with hydroxyl radical ∙OH environment	29
Theoretical and molecular dynamics studies of critical resolved shear stress for rhombohedral twinning of sapphire	29
Multi-fidelity machine learning models for structure–property mapping of organic electronics	29
Fully-coupled continuum damage model for simulation of plasticity dominated hydrogen embrittlement mechanisms	29
A two-step optimization approach for structures investigation of Pd-Ir bimetallic nanoclusters	28
Effect of carboxyl group introduction and graft modification on the thermal properties and Fe wall adsorption performance of HNBR	28
Pt3Zr alloy as a protective coating against oxidation and hydrogen attack on Zr-based components in nuclear reactors	28
Effects of chemical complexity on the initial oxidation resistance of HfC1−N ceramics	28
Molecular simulation-based developer screening for molecular glass photoresists	27
Adaptive loss weighting for machine learning interatomic potentials	27
Exciton-optical phonon coupling in non-spherical quantum dots: A resonant Raman study of InP/ZnSe nanocrystals	27
Atomic mechanisms of oxidative behavior of ferrochromium alloys by water-oxygen environment	27
Structural prediction based on CALYPSO and theoretical calculation of mechanical and electrical properties of BAs compounds	27
Stochastic model and simulation of GaN nanowires formation characterized by long incubation time followed by burst nucleation and growth	26
First principles study of the structure and properties of Nb-Sn alloys under high pressure	26
A machine-learning interatomic potential to understand primary radiation damage of silicon	26
Modified extended Finnis Sinclair potential for cubic crystal metal	26
Introduction to elastically isotropic β-Ti alloys	26
First-Principles study for the influence of ion vacancies on the doped Cr3+ and transition dipole moment in anti-perovskite structure La3(SiN2O2)N	26
Activation energy of homogeneous nucleation of Zr hydride: Density functional theory calculation	26
Role of vibrational entropy in impurity segregation at grain boundaries in bcc iron	26
pySSpredict: A python-based solid-solution strength prediction toolkit for complex concentrated alloys	25
Maximising mechanical properties of aluminium alloys by microstructural optimisation using a coarsened surrogate model	25
Molecular dynamics simulation of friction coefficient of Fe-Al during lubrication	25
Permeability prediction of complex porous materials by conjugating generative adversarial and convolutional neural networks	25
The effect of loading modes on the strain-dependent energy gap of CdTe quantum dots: A first-principles study	25
Investigating the effect of C3N membrane geometry on the separation and selectivity of gases	25
Atomistic investigation of modulating structural heterogeneities to achieve strength-ductility synergy in metallic glasses	25
Self-consistent charge density functional tight-binding (SCC-DFTB) parameterization and validation for Ti50Pd50-XRuX alloys	25
High-throughput screening of H2 production catalysts from doped In2SSe monolayer: Valence electrons-based descriptor	25
Influence of hydrogen isotopes on vacancy formation and antisite defect diffusion in palladium and vanadium metals	25
Mechanism of complete dehydrogenation of ammonia borane in electrochemical alkaline environment	25
A stochastic framework for evolving grain statistics using a neural network model for grain topology transformations	25
Stable single layer structures of aluminum oxide: Vibrational and electronic characterization of magnetic phases	25
Anisotropic physics-regularized interpretable machine learning of microstructure evolution	24
Editorial Board	24
Molecular dynamics and first-principles investigation of tribological behaviors of black phosphorus-coated substrates	24
Mechanisms of ethanol dehydration to ethylene on γ-Al2O3（100）and (110C): A combined DFT and KMC study	24
Molecular dynamics simulation of oxidation growth of ZnO nanopillars	24
Numerical modeling of dendrite growth in a steady magnetic field using the two relaxation times lattice Boltzmann-phase field model	24
A review on two-dimensional (2D) magnetic materials and their potential applications in spintronics and spin-caloritronic	24
An automated approach for developing neural network interatomic potentials with FLAME	24
Effect of Σ5(2 1 0)[0 0 1] symmetric tilt grain boundary on the compatibility between iron and liquid lithium: Atomistic simulations	24
High-throughput assessment of stability and mechanical properties of medium- and high-entropy carbides: Bridging empirical criteria and ab-initio calculations	24
Effect of rigid body motion in phase-field models of solid-state sintering	24
Magnetic characteristics and magnetocaloric effect of polyphenylene dendrimer bilayers: RKKY exchange interactions with a variety of non-magnetic layers	23
A two-step data augmentation method based on generative adversarial network for hardness prediction of high entropy alloy	23
Mechanistic insights into the electrical properties of Ti3C2T2/WS2 (T = F, O, OH) interfaces tuned by functional groups	23
Structural and thermal-mechanical properties of Ln3Ta5O15 (Ln = Ce, Pr, Nd, Sm, Eu, Gd, Tb) for thermal barrier coatings	23
Editorial Board	23
Sulfur dioxide adsorption on the BaTiO3(001)-2x2 surface: DFT study	23
Interfacial thermal resistance in stanene/ hexagonal boron nitride van der Waals heterostructures: A molecular dynamics study	23
Alkali-free aluminoborosilicate glass with high elastic modulus and low thermal expansion coefficient designed by structure gene modeling: Molecular dynamics simulations	23
Predicting properties of high entropy carbides from their respective binaries	23
Theoretical exploration of ternary nitrides for high-efficiency ferroelectric photovoltaics	23
Machine learned interatomic potentials for modeling interfacial heat transport in Ge/GaAs	23
Deep-learning potential molecular dynamics simulations of the structural and physical properties of rare-earth metal scandium	22
A comparative study of solid-solution strengthening in Cr-Co-Ni complex concentrated alloys: The effect of magnetism	22
Finite-temperature atomistic and continuum stress fields of coherent precipitates with a small lattice misfit	22
Editorial Board	22
Machine-learning enhanced thermal stability investigation of single Shockley stacking faults in 4H-SiC	22
Multiscale calculation of carrier mobility in organic solids through the fine-tuned kinetic Monte Carlo simulation	22
All-atom molecular dynamics simulation of acrylamide-based triblock copolymers with thermal responsive end blocks in a mixed salt solution containing divalent cations	22
ReaxFF molecular dynamics simulation of single-crystalline silicon plasma polishing and subsurface damage removal	21
Molecular dynamics study on the crack propagation in carbon doped polycrystalline boron-nitride nanosheets	21
Layer-dependent structure-optoelectronic property relationships for two-dimensional ruddlesden-popper phase (BA)2Csn−1PbnBr3n+1 perovskites	21
Molecular dynamics simulation unveiling anion charge and lattice volume dependent Li ion diffusion in lithium compounds	21
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	21
On the construction of an efficient finite-element solver for phase-field simulations of many-particle solid-state-sintering processes	21
Prediction of the effective viscoelastic properties of polymer-based microstructure with randomly-placed linear elastic inclusions using convolutional neural network	21
A surface-mesh gradation tool for generating gradated tetrahedral meshes of microstructures with defects	21
Elastic investigation for the existence of B33 phase in TiNi shape memory alloys using atomistically informed Eshelby’s ellipsoidal inclusion	21
Electrons trapped in graphene magnetic quantum dots with mass term	21
An unconditionally energy-stable second-order time-accurate numerical scheme for the coupled Cahn–Hilliard system in copolymer/homopolymer mixtures	21
First-principles XANES simulation for oxygen-related defects in Si-O amorphous materials	21
Computationally developed acrylated epoxidized methyl ester based pressure-sensitive adhesives	21
Bipolar ferromagnetic semiconductor with large magnetic moment: EuGe2 monolayer	21

A review on the application of lattice Boltzmann method for melting and solidification problems	21
Molecular dynamics simulation study to evaluate mechanical properties of plumbene using bending, oscillation and equilibrium MD approaches	21
ExaCA: A performance portable exascale cellular automata application for alloy solidification modeling	21
Effect of change in number of electrons to optical properties and surface plasmon resonance of noble metals	21
Unveiling the CO2	21
Nanolevel friction behavior of carbon nanotube/epoxy nanocomposite coating under the effect of different temperature using molecular dynamics simulation	20
First-principles studies of the concentration-dependent tritium diffusion in the zirconium hydrides with and without Sn impurity	20
Monte-Carlo modeling of phonon thermal transport using DFT-based anisotropic dispersion relations over the full Brillouin zone	20
Editorial Board	20
Structure and lattice thermal conductivity of grain boundaries in silicon by using machine learning potential and molecular dynamics	20
SGNN-T: Space graph neural network coupled transformer for molecular property prediction	20
Domain-knowledge-oriented data pre-processing and machine learning of corrosion-resistant γ-U alloys with a small database	20
Mining the relationship between microstructural characteristics and dynamic compression properties of dual-phase titanium alloys via data-driven random forest and finite element simulation	20
Multi-task learning of solute segregation energy across multiple alloy systems	20
Application of Gaussian processes and transfer learning to prediction and analysis of polymer properties	20
Martensite formation during heating from cryogenic temperatures – A phase-field study	20
DA-VEGAN: Differentiably Augmenting VAE-GAN for microstructure reconstruction from extremely small data sets	20
Simulation studies of the stability and growth kinetics of Pt-Sn phases using a machine learning interatomic potential	20
Ultrafast processes simulation under femtosecond laser irradiation of Gallium Nitride thin films	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
Predictive potential of eigenvalues-based graphical indices for determining thermodynamic properties of polycyclic aromatic hydrocarbons with applications to polyacenes	19
Optimization of RF to alloy elastic modulus prediction based on cuckoo algorithm	19
First principle calculation of thermal conversion properties of W-Al2O3 based solar selective absorbing coating	19
A consistent phase field model for brittle fracture with new crack driving force	19
Excellent p-type conductivity of β-CsPbI3 with defect Pb vacancy: First-principles	19
A molecular study of humid CO2 adsorption capacity by Mg-MOF-74 surfaces with ligand functionalization	19
Hydrogen and water interactions with CrMnFeCoNi alloy from density functional theory calculations	19
Utilizing soft labels of Convolutional Neural networks for predicting quantum transmission probability: An application to high-dimensional data prediction	19
Establishing a data-driven strength model for β-tin by performing sym	19
Molecular dynamic simulations evaluating the effect of the stacking fault energy on defect formations in face-centered cubic metals subjected to high-energy particle irradiation	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
Editorial Board	19
Coalescence-enhanced melting in the incipient stage of surface melting	18
Monte Carlo simulation of solution polymerization of butyl acrylate over a wide range of temperatures	18
Adaptive neuro-fuzzy inference system approach for tensile properties prediction of LPDC A357 aluminum alloy	18
Two-dimensional ferroelectric heterostructures for overall water-splitting from DFT aspects	18
Geometric and electronic properties of two kinds of CrO2 magnetic monolayers: D3d and D2h phases	18
Multi-scale analysis of thermoelastic properties of graphene foam/PDMS composites	18
Spontaneous formation of filled-shell CsI-Xenon solid solutions under high temperature and high pressure	18
Incorporation of indium into GaN layers in the context of MOVPE thermodynamics and growth – Ab initio studies	18
Configuration defects-induced energy loss of a self-shrinking nanonetwork under cyclic biaxial stretching-shrinking	18
Novel single layers of holey crystalline strcutures of Hf	18
Advanced machine learning analysis of radiation hardening in reduced-activation ferritic/martensitic steels	18
Retraction notice to “Modeling fracture toughness of functionally graded steels in crack arrester configuration” [Comput. Mater Sci. 50(4) (2011) 1578–1586]	18
Molecular dynamics study of graphene-coated reinforced tribomechanical properties: Hard versus soft substrates	18
Tuning the mechanical anisotropy of biphenylene by boron and nitrogen doping	18
A thermal fluctuation-based nucleation method for phase-field models	18
An ab initio molecular dynamics study on Ti2AlN(0001) surfaces	18
An analytical method to quantify the statistics of energy landscapes in random solid solutions	18
DFT-1/2 for ionic insulators: Impact of self-energy potential on band gap correction	18
Molecular statistics: A novel computationally efficient modeling approach to simulate thermodynamic properties of solid materials up to the melting point	18
Dislocation emission and propagation under a nano-indenter in a model high entropy alloy	18
Atomistic study of irradiation-induced plastic and lattice strain in tungsten	18
High-efficient helium purification through a novel Si-PWN zeolite membrane: Insights from molecular simulations	18
First-principles investigation of hydrogen interaction with Cu/WC interface	18
Inverse analysis of anisotropy of solid-liquid interfacial free energy based on machine learning	18
Evaluation and screening of porous materials containing fluorine for carbon dioxide capture and separation	18
Grain and grain boundary segmentation using machine learning with real and generated datasets	17
Virtual reassembling of 3D fragments for the data-driven analysis of fracture mechanisms in multi-component materials	17
Molecular dynamics study of melting, diffusion, and sintering of cementite chromia core–shell particles	17
Al coverage of AlN(0001) surface and Al vapor pressure – Thermodynamic assessment based on ab initio calculations	17
Discrete event cellular automata: A new approach to cellular automata for computational material science	17
Investigating the effect of chemical structures on water sorption and diffusion in amine-cured epoxy resins by molecular dynamics simulations	17
Batch active learning for accelerating the development of interatomic potentials	17
Development of neural network potential for MD simulation and its application to TiN	17
Mechanical and electronic properties of transition metal hexa-nitrides in hexagonal structure from density functional theory calculations	17
Small-angle X-ray scattering simulations on a single Pt nanoparticle system: An analysis of structural characteristics	17
Towards predictive simulations of spinodal decomposition in Fe-Cr alloys	17
Predicting solid–liquid interfacial characteristics during rapid solidification	17
Transfer learning for predicting reorganization energy	17
Scanning the latent phases and superconductivity in the Th-B system at high pressure	17
Deep learning interatomic potential for thermal and defect behaviour of aluminum nitride with quantum accuracy	17
ADASYN-assisted machine learning for phase prediction of high entropy carbides	17
Miakhs carbon allotropes: Three novel two-dimensional carbon allotropes with sp2 + sp3 hybridized network	17
Ab initio molecular dynamics study of interactions between isolated polyhedral oligomeric silsesquioxane trisilanols and aluminum	17
Microscopic deformation mechanism of inelasticity in graphene foams under quasi-static tension and compression	17
Substitution effect in the graph model of polymerisation parametrised by atomistic simulations	17
Electronic properties of InSe/CNT heterojunctions with the modulation of electric field and vacancy defects	17
Molecular dynamics study on transport process of membrane separation for carbon dioxide capture	17
Machine Learning-Assisted design of boron and nitrogen doped graphene nanosheets with tailored thermomechanical properties	17
Editorial Board	17
Molecular dynamics study of the mechanical properties of reinforced silicon structure with iron nanoparticles	17
Analysis of the strength–ductility balance of dual-phase steel using a combination of generative adversarial networks and finite element method	17
Enhancing the high-temperature constitutive modeling of In706 superalloy using advanced artificial neural networks and attentive staged optimization algorithm	17
Multi-model Monte Carlo estimation for crystal plasticity structure–property simulations of additively manufactured metals	17
Atomic sizes of Cu and Au in Cu-Au solid solution and the lattice relaxation effects on disorder-Cu3Au phase equilibria	17
Size and stoichiometric dependence of thermal conductivities of In Ga N: A molecular dynamics study	17
How asymmetric chirality and chain density affect chain stiffness of polymer melts	17
Molecular dynamics simulations of neutron induced collision cascades in Zr — Statistical modelling of irradiation damage and potential applications	16
Yielding transition in stable glasses periodically deformed at finite temperature	16
The strategy of repairing defective graphene by graphene patch via interlayer cross-linking	16
Electronic structure and theoretical exfoliation of non-van der Waals carbonates into low-dimensional materials: A case of Y2(CO3)3	16
Atomistic simulation for initiation of crystal slip deformation from surface of nanoscale copper single-crystal nanowires	16
An atomistic view on Oxygen, antisites and vacancies in the γ-TiAl phase	16
Demagnetization field simulation in hexagonal magnetic materials via Fast Fourier Transform	16