Computational Materials Science

Article	Citations
Accelerated design of age-hardened Mg-Ca-Zn alloys with enhanced mechanical properties via machine learning	163
Mixing the transition metals in transition metal diborides	96
Editorial Board	77
Cluster transport induced by a thermal gradient on a crystalline surface	68
Temperature and strain induced switching in the thermal expansion behaviours of 2D SiH and GeH monolayers: An account from first-principle DFT and ab initio molecular dynamics studies	65
Effects of different transition metal elements on the thermodynamic properties of thorium-based carbide nuclear fuels: A first-principles study	64
Effect of Re segregation on irradiation damage behavior of Mo-Re alloys	62
Optimization of β-Ga2O3 photocathode performance based on first-principles calculations	57
The magnetic ordering investigation in the double perovskite Bi<	57
First-Principles insights and SCAPS-1D simulations for optimizing MASnBr3-based perovskite solar cells	56
Structural diagrams as well as thermodynamics behaviors of alloying Ti6Al nanoparticles: A perspective from atomic simulations	54
Emergent atomic environments in twisted bilayer graphene and their use in the prediction of the vibrational properties	54
Machine learning assisted development of Heusler alloys for high magnetic moment	54
Numerical simulation method for the laser powder bed fusion process by lattice Boltzmann and multi-phase field methods	52
Toucan: A performance portable, scalable implementation of the DECA algorithm	51
A novel phase of germagraphene — Quasi-direct bandgap and anisotropic carrier mobility with potential optoelectronic response	51
Exceptional potential of laser-induced graphene for self-healing applications	51
Algorithmic solutions for the generation of digital material representation models of thin films and coatings	50
Study on the annealing twin evolution and twin density prediction based on a three-dimensional phase-field model	50
Editorial Board	50
Novel concept-oriented synthetic data approach for training generative AI-Driven crystal grain analysis using diffusion model	47
Atomistic modelling of femtosecond laser melting of Pb nanoparticles embedded in Al film	47
Symmetry driven multiple phonon topology in the hexagonal RbZnSb and CsZnSb	46
Insight into phase stability and mechanical behavior of HfB2 and HfB12 under high pressures and high temperatures: A first	44
Thermodynamic properties of fcc lead: A scalar and fully relativistic first principle study	44

Toward diverse polymer property prediction using transfer learning	43
Planar Fe:WS2/WS2/Fe:WS2 tunnel junction: Giant magnetoresistance and perfect spin filtering	43
Effect of vacancies on the alloying Al/TiC interface properties: A first-principles study	43
Multi-factor analysis of the effects of graphene oxide nanoplatelets on self-healing polymer composites based on micromechanical FE simulation	43
Active-learning search for unitcell structures: A case study on Mg3Bi2-xSbx	42
A multiscale approach to structural relaxation and diffusion in metallic glasses	42
Multi-phase-field lattice Boltzmann model for polycrystalline equiaxed solidification with motion	41
To define nonradiative defects in semiconductors: An accurate DLTS simulation based on first-principle	40
A fast efficient multi-scale approach to modelling the development of hydride microstructures in zirconium alloys	40
An accelerated strategy to characterize mechanical properties of polymer composites using the ensemble learning approach	40
Graph neural network predictions of metal organic framework CO	39
New modified embedded-atom method interatomic potential to understand deformation behavior in VNbTaTiZr refractory high entropy alloy	38
A microstructure-based modeling approach to predict the mechanical properties of Zr alloy with hydride precipitates	38
Phase transition behaviour of hydrated Glauber’s salt based phase change materials and the effect of ionic salt additives: A molecular dynamics study	38
The impact of anisotropic thermal expansion on the isothermal annealing of polycrystalline	37
Sensitivity of cellular automata grain structure predictions for high solidification rates	37
Retraction notice to “Strain gradient plasticity theory to predict the input data for modeling Charpy impact energy in functionally graded steels” [Comput. Mater. Sci. 50 (2011) 3442–3449]	37
Retraction Notice to “Application of strain gradient plasticity theory to model Charpy impact energy of functionally graded steels using modified stress-strain curve data” [Comput. Mater. Sci. 51(1) (	36
A modified simulated annealing algorithm for hybrid statistical reconstruction of heterogeneous microstructures	36
Retraction notice to “Prediction Charpy impact energy of bcc and fcc functionally graded steels in crack divider configuration by strain gradient plasticity theory” [Comput. Mater. Sci. 50/11 3178–318	36
Exploiting the use of deep learning techniques to identify phase separation in self-assembled microstructures with localized graphene domains in epoxy blends	35
Machine learning superalloy microchemistry and creep strength from physical descriptors	35
Search strategy for rare microstructure to optimize material properties of filled rubber using machine learning based simulation	35
The effect of screw dislocation on Helium Bubble growth in Tungsten: molecular dynamic simulation study	34
A tight-binding atomistic approach for point defects and surfaces applied to the o-Al	34
The thermal transport characterization of borophene: A molecular dynamics study	34
Effect of strain on the band structure and optical properties of Na2Bi2(SeO3)3F2	34
Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes	34
Twin interaction with Σ11 til	34
Ab initio study of Al-doping effect on helium behaviors in scandium hydrides	33
High-throughput informed machine learning models for ultrastrong B-N solids	33
Ab initio thermochemistry study of polymorphism in the Si2N2(NH) analog of Si2N2O	32
A thermodynamic tool for designing efficient syntheses of monodisperse and size-tuned nanocrystals	32
Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets	32
On the atomic structure of the β	32
Temperature effect on nanoporous gold under uniaxial tension and compression	31
Uncovering the existence of anti-backstress associated with dislocations accumulated at grain boundaries during plastic deformation	31
Editorial Board	31
Seeking widely applicable dispersion-corrected GGA functionals: The performances of TCA+D3 and RevTCA+D3 on solid-state systems	31
A first-principle study of α- and 31
Editorial Board	31
Ab initio calculations and empirical potential assessments of the energy and structure of symmetric tilt grain boundaries in tungsten	31
A machine learning approach to predict the structural and magnetic properties of Heusler alloy families	30
Electronic structure of BaBiO3 and electron–phonon coupling in K-doped superconducting bismuthate—A first-principles study	30
Editorial Board	30
Defects study in zinc blende ZnS utilizing optimized hybrid functional	30
On the importance of Crystal Plasticity Finite Element discretisation for the identification of crack initiation in RCF using energy-based criteria	30
Performance of different traditional and machine learning-based atomistic potential functions in the simulation of mechanical behavior of Fe nanowires	29
B12@Al20B12 waist drum-like molecule for hydrogen storage	29
Investigating the CsAuX3	29

De novo multiscale method for nonequilibrium molecular dynamics	29
Influence of surface energy anisotropy on nucleation and crystallographic texture of polycrystalline deposits	29
Friction reduction in grafted carbon nanochannels by applying an electric field	29
Compositional trends in surface enhanced diffusion in lead silicate glasses	28
Existence of two-dimensional hole gas at the interface of Bi(Zn, Ti)O	28
Editorial Board	28
A simple DFT proposed model for charged particles in arbitrary spatial dimensions: Thermodynamic excitations	28
Spinodal limits of supercooled liquid Al deduced from configuration heredity of crystal clusters	28
Chemo-thermomechanical behaviors of Enzyme-degradable shape memory composite and its heat-enzyme triggered shape memory properties	28
Probing the displacement damage mechanism in Si, Ge, GaAs by defects evolution analysis	28
3D pattern formation from coupled Cahn-Hilliard and Swift-Hohenberg equations: Morphological phases transitions of polymers, bock and diblock copolymers	27
A comparative study of two numerical approaches for solving Kim–Kim–Suzuki phase-field models	27
Prediction of two-dimensional M2As (M = Mn, Fe) with high Curie temperature and large perpendicular magnetic anisotropy	27
Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study	26
Ductility reduction upon cobalt substitution in B2 NiTi	26
Molecular dynamic characteristic temperatures for predicting metallic glass forming ability	26
Application of molecular docking simulation to screening of metal–organic frameworks	26
Theoretical insights into the behaviors of sodium and aluminum on the cathode titanium diboride surfaces	26
Optimized deep networks for the classification of nanoparticles in scanning electron microscopy imaging	26
Scalable morphological accessibility of complex microstructures	26
First principles study of the lattice thermal conductivity of alkaline earth oxides	26
Thickness-dependent oxygen chemisorption behaviors on (1 1 1) surfaces of two-dimensional FCC metals Al and Cu: First-principles study	26
Isotopic effect on thermal physical properties of cubic SiC	26
Lattice inversion potential with neural network corrections for metallic systems	25
Fitting the charged-optimized many-body potential for the Al-O-Se-Zn system	25
A general framework for dislocation models	25
Editorial Board	25
Forward to the rising stars virtual special issue of computational materials science	25
Editorial Board	25
Interstitial doping promotes the hydrogen evolution activity of the CrI3 monolayer	25
Editorial Board	24
A DFT study on nitrogen enhancing mechanism of SRF niobium cavity performance	24
Electrolyte transport in lithium-ion battery systems with nanoporous polyethylene separators: Insights from molecular dynamics simulations	24
Structural, electronic, and optoelectronic properties in hybrid system Cs2Sn(I1−xBrx)6: DFT-based study	24
Phase-field model of char oxidation in ablative thermal protection system materials	24
Effect of twin grain boundary on the diffusion of Cu in bulk β-Sn	24
Editorial Board	24
Improving uranium oxide pathway discernment and generalizability using contrastive self-supervised learning	24
A many-body dissipative particle dynamics simulation of flow performance in capillary channel	24
Machine learning based inverse framework for predicting the transverse and shear modulus of carbon fiber	24
Editorial Board	24
Conflicting primary and secondary properties of thermoelectric devices – A case study on the thermomechanical behavior of ZrNiSn	24
Discovery Precision: An effective metric for evaluating performance of machine learning model for explorative materials discovery	24
Nickel-based polycrystalline superalloy composition design framework based on non-dominated sorting genetic algorithm II	24
A mesoscopic model for the simulation of dynamic mechanical properties of filled elastomers: Filled binary polymer blends	24
N-body potential for simulating lattice defects and diffusion in copper	23
Machine learning regression model for predicting the band gap of multi-elements nonlinear optical crystals	23
Prediction of the strength of aged Al-Cu alloys with non-hybrid and hybrid {1 0 0}Al plates	23
Ultimate sensitivity of radial distribution functions to architecture of PtCu bimetallic nanoparticles	23
Modeling discontinuous dynamic recrystallization containing second phase particles in magnesium alloys utilizing phase field method	23
Probing the structural and electronic properties of neutral and anionic strontium-doped magnesium clusters	23
First-principles study of radiation defects in silicon	22
Fundamental effect of lead on mechanical properties of iron from a constructed iron-lead potential	22
Spherical cluster method for ground state determination of site-disordered materials: Application to AgxBiyIx+3y	22
Hydration induced mechanical degradation in the Y-doped BaZrO3 solid oxide	22
Room temperature dislocation loop dynamics in body-centered cubic refractory multi-principal element alloys	22
Graph neural networks for predicting structural stability of Cd- and Zn-doped γ<	22
Multisublattice cluster expansion study of short-range ordering in iron-substituted strontium titanate	22
Discrete modelling of continuous dynamic recrystallisation by modified Metropolis algorithm	22
Numerical simulation of the primary displacement damage in GaAs1−N with low nitrogen atomic content	22
Rapid screening of high-entropy alloys using neural networks and constituent elements	22
Melting temperature prediction via first principles and deep learning	22
Microstructure modeling of nuclear structural materials: Recent progress and future directions	22
First principles study on the structural, electronic, and thermophysical properties of BiFeO3	21
Unveiling electronic constraints on basal planes of 2D transition metal chalcogenides for optimizing hydrogen evolution catalysis: A theoretical analysis	21
Investigating residual stress evolution in the deposition process of diamond-like carbon film through molecular dynamics	21
Ab initio based interface characterization of non-magnetic FCC metals	21
High-pressure phases of BaCN2	21
Optimized and autonomous machine learning framework for characterizing pores, particles, grains and grain boundaries in microstructural images	21
Dimensionality and strain-dependent properties of Orthorhombic (100) NaTaO3 thin films: A comprehensive DFT investigation	21
Electronic structure and effective mass analysis of doped TiO	21
A multiscale study of the production and recombination of closely correlated defects from irradiation-induced higher order recoils in beryllium	21
Easily exfoliable monolayer of GdTe3<	21
On the numerical sensitivity of cellular automata grain structure predictions to large thermal gradients and cooling rates	21
Structural and electronic properties of Ta2O5 with one formula unit	21
Editorial Board	21
Modeling and simulation of dynamic recrystallization in super austenitic stainless steel employing combined cellular automaton, artificial neural network and finite element method	21
Possible approaches for simulating the formation of fuzz structure on tungsten surface under helium irradiation	21
An interatomic potential for ternary NiTiHf shape memory alloys based on modified embedded atom method	20
Molecular dynamics simulation of the production of hollow silver nanoparticles under ultrafast laser irradiation	20

First-principles study of high-pressure structural stability and mechanical properties of Ni2B	20
Multi-phase-field framework for multi-material topology optimization	20
Pd doping Au(1 1 1) surfaces enhancing formaldehyde adsorption: A first-principle study	20
Linking properties to microstructure in liquid metal embedded elastomers via machine learning	20
Bayesian active machine learning for Cluster expansion construction	20
Designing sulfonated polyimide-based fuel cell polymer electrolyte membranes using machine learning approaches	20
Simultaneous effects of agglomeration and interfacial defects on gas transport properties in nanocomposites: A novel modeling approach	20
Editorial Board	20
Machine-learning interatomic potential for radiation damage effects in bcc-iron	20
The study of mechanical properties in sheaf-structured spherulite semi-crystalline polymers using a data-driven micromechanical model	20
First principle calculations on pristine and Mn-doped iron fluorophosphates as sodium-ion battery cathode materials	19
γ-Graphyne rectifier and NDR tunable by doping, line edge roughness and twist	19
First-principles study of five Fe-based high entropy alloys	19
Spin polarization and band alignments in the KCaN2	19
Doping engineering of monolayer MSe (M = Ga, In) by high-throughput first-principles calculations	19
Pairwise interactions for potential energy surfaces and atomic forces using deep neural networks	19
Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes	19
Chemical ordering effect on the radiation resistance of a CoNiCrFeMn high-entropy alloy	19
Stochastic 3D microstructure modeling of anodes in lithium-ion batteries with a particular focus on local heterogeneity	19
A computational study of CaWO4: Raman spectrum, intrinsic defects, and excited state properties	19
Constitutive behavior predictions of mushy zone during solidification by phase field model and coupled Eulerian–Lagrangian method	19
Failure classification of porous additively manufactured parts using Deep Learning	19
Screening of the mechanical stability of M2AX phases for nuclear applications	19
Crystal stabilities and electronic properties of thorium silicide under ambient conditions and high pressures from a first-principles study	19
Interaction between deformation twins and interfaces in Cu/Ag alloys	19
Improved finite element algorithms for the thermo-metallurgical simulation of welding, additive manufacturing and related industrial processes	19
First principles study of quantum dots-sensitized solar cells using Type-II core/shell quantum dots as efficient sensitizers	19
Automated semantic segmentation of NiCrBSi-WC optical microscopy images using convolutional neural networks	19
Optimization of the elastic properties of block copolymers using coarse-grained simulation and an artificial neural network	19
Differentiating the dominant intrinsic kinetics for lithium dendrite growth under different circumstances by computational study	18
Ab-initio calculations of corundum structured α-(Al0.75Cr0.22Me0.03)2O3 compounds (Me = Si, Fe, Mn, Ti, V and Y)	18
On piezoelectricity in Moiré nitridanes	18
Atomistic characterisation of graphite oxidation and thermal decomposition mechanism under isothermal and Non-Isothermal heating scheme	18
A fast atomistic approach to finite-temperature surface elasticity of crystalline solids	18
Role of mapping schemes on dynamical and mechanical properties of coarse-grained models of cis-1,4-polyisoprene	18
Studying crack propagation along symmetric tilt grain boundary with H segregation in Ni by MD simulation	18
Rapid prediction of the corrosion behaviour of coated biodegradable magnesium alloys using phase field simulation and machine learning	18
First-principles calculations of the surface states of doped and alloyed topological materials via band unfolding method	18
The effects of solutes on precipitated phase/matrix interface stability and their distribution tendencies between the two phases in Co-based superalloys	18
Determination of thermodynamic growth conditions for a high-efficiency Cu<	18
Accelerated computation of lattice thermal conductivity using neural network interatomic potentials	18
Gilbert damping, electronic and magnetic properties for quaternary Heusler alloys CrYCoZ: First-principles and Monte Carlo studies	18
On the neural network flow of spin configurations	18
Single-asperity failure mechanism driven by morphology and multiaxial loading using molecular dynamics simulation	18
First-principles calculations of the cleavage energy in random solid solutions: A case study for TiZrNbHf high-entropy alloy	18
mechanoChemML: A software library for machine learning in computational materials physics	18
First-principles calculations to investigate the polymorph effects of CuAlO2	18
Machine learning predicted magnetic entropy change using chemical descriptors across a large compositional landscape	18
Twinning and antitwinning in body-centered cubic metals	17
Grid anisotropy reduction method for cellular automata based solidification models	17
Evaluating inclination-dependent anisotropic grain boundary energies: Bayesian data assimilation approach using molecular dynamics and phase-field simulations	17
Hierarchical Bayesian approach to experimental data fusion: Application to strength prediction of high entropy alloys from hardness measurements	17
Applied-strain-promoted oxidation of Nickel: Insights from ReaxFF molecular dynamic simulation	17
First principles characterization of C-doped magnetically-enhanced D022-Mn<	17
Local wrinkles of van der Waals heterostructures under nanoindentation	17
ALC_EQCM: Automated stoichiometric resolution in electrochemistry through Density Functional Theory aided, Electrochemical Quartz Crystal Microbalance	17
Understanding the metallic glasses formation by applying a centrality measure based on betweenness	17
Phase-field-simulation of the static recrystallization and grain growth kinetics of ultrafine-grained aluminum processed by high pressure torsion extrusion	17
Performance analysis of doped zigzag graphene nanoribbon-based device for practical electronic applications using first principle approach	17
A one-dimensional field dislocation mechanics model using discontinuous Galerkin method	17
Determining the formation enthalpies and phase diagram of high-density uranium fuels by mixing GGA and GGA + U calculations.	17
Enhancing MXene-Based anodes with two-dimensional VO2/V2CO2 heterostructures: A first-principles calculations study	17
Effect of irradiation damage on the tensile deformation of α-zircon	17
Mechanical removal of SiC by multi-abrasive particles in fixed abrasive polishing using molecular dynamics simulation	17
Novel Li rich perovskites Li4NBI3 (B = Ge, Sn, or Pb) with high mobility based on super alkali cation Li4N	17
Structural and rheological properties of CuZrAl metallic glasses under pressure preloading	17
Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals	17
Data-driven based phase constitution prediction in high entropy alloys	17
Substitutional effect of Ti-based CZTS alloys with the effective spin-orbit coupling interaction: Ab initio GGA+U study	17
Formation and growth kinetics of the initial amorphous oxide film on the aluminum melt: A ReaxFF molecular dynamics simulation	17
Solidification shrinkage and shrinkage-induced melt convection and their relation with solute segregation in binary alloys	17
Composition-Structure-Property links in rocksalt AgMnGeSbTe high-entropy alloys: Insights from experiments and deep learning potential atomic simulations	17
Density functional theory based characterization of point defects in two-dimensional Zn2(V,Nb,Ta)N3 ternary nitrides	16
High-precision corrosion degree nondestructive segmentation method with virtual and real synthetic data labeled by unsupervised learning	16
Computational insights into the structural, thermodynamic and transport properties of CaF2-MgF2 binary fluoride system at high temperatures	16
Corrigendum to “The thermochemistry library Thermochimica”	16
Prediction of the Curie temperatures of ferroelectric solid solutions using machine learning methods	16
Investigation of pressure impact on physical characteristics of FeSe chalcogenide superconductor: Insights from first principles calculation	16
Electronic and optical properties of ultrathin cerium dioxide: A many-body GW-BSE investigation	16
A unified thermodynamic modeling approach for amorphous shape memory polymers	16
Effect of very slow O diffusion at high temperature on very fast H diffusion in the hydride ion conductor LaH2.75O0.125	16
High-performance alkali metal ion battery anodes: A graphene-like ZnO/Ti2CS2 heterostructure study via first-principles	16
Mechanical property prediction of random copolymers using uncertainty-based active learning	16
Signatures of the effects of defects on the bulk moduli of crystalline solids	16
Quantitative phase-field simulations of globulitic solidification from the critical nucleus with the effects of interface curvature and attachment kinetics	16
Mass specific performance of potassium tetrabromoaurate as a carbon nanotube dopant	16
Multi defect detection and analysis of electron microscopy images with deep learning	16
Numerical simulation of spherulite and shish-kebab growth for semi-crystalline polymer melts via phase-field model	16
The effects of refractory elements on the properties of quaternary high entropy carbides—A first-principles and experiment study	16
The role of interface trap charges in MoS2 thickness engineered TFET	16
Ripple structure and electronic property degradation of Graphene/α-SiO2 induced by low-Energy self‐Ion irradiation	16
The structure of deformation twins in BCC transition metals during nucleation and growth	16
The utility of composition-based machine learning models for band gap prediction	16
Atomic Simulation Recipes: A Python framework and library for automated workflows	16
CALPHAD-linked analysis of grain boundary segregation and phase-field simulation of solute-drag effect in multicomponent magnesium alloys	16