Computational Materials Science

Article	Citations
First-principles calculations of the cleavage energy in random solid solutions: A case study for TiZrNbHf high-entropy alloy	132
Emergent atomic environments in twisted bilayer graphene and their use in the prediction of the vibrational properties	91
Mixing the transition metals in transition metal diborides	83
Accelerated design of age-hardened Mg-Ca-Zn alloys with enhanced mechanical properties via machine learning	83
Insight into phase stability and mechanical behavior of HfB2 and HfB12 under high pressures and high temperatures: A first	74
Thermodynamic properties of fcc lead: A scalar and fully relativistic first principle study	70
Editorial Board	61
Enhancing MXene-Based anodes with two-dimensional VO2/V2CO2 heterostructures: A first-principles calculations study	59
Virtual texture analysis to understand microstructure effects on deformation twinning and detwinning behavior in BCC metals	53
On the numerical sensitivity of cellular automata grain structure predictions to large thermal gradients and cooling rates	50
Cluster transport induced by a thermal gradient on a crystalline surface	50
Determining the formation enthalpies and phase diagram of high-density uranium fuels by mixing GGA and GGA + U calculations.	49
First-Principles insights and SCAPS-1D simulations for optimizing MASnBr3-based perovskite solar cells	48
Symmetry driven multiple phonon topology in the hexagonal RbZnSb and CsZnSb	47
Structural diagrams as well as thermodynamics behaviors of alloying Ti6Al nanoparticles: A perspective from atomic simulations	47
Phase-field-simulation of the static recrystallization and grain growth kinetics of ultrafine-grained aluminum processed by high pressure torsion extrusion	46
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	45
Evaluating inclination-dependent anisotropic grain boundary energies: Bayesian data assimilation approach using molecular dynamics and phase-field simulations	45
On piezoelectricity in Moiré nitridanes	44
Effects of the anchoring group of benzophenone-based passivating molecules on the interfacial properties of perovskite	43
Effects of different transition metal elements on the thermodynamic properties of thorium-based carbide nuclear fuels: A first-principles study	43
Multi defect detection and analysis of electron microscopy images with deep learning	42
Theoretical study on thermal properties of molybdenum disulfide/silicon heterostructures	42
Structural and rheological properties of CuZrAl metallic glasses under pressure preloading	41
Effect of vacancies on the alloying Al/TiC interface properties: A first-principles study	41

Theoretical study on two dimensional group IV-VI ternary compounds with large in-plane spontaneous polarization	41
Toward diverse polymer property prediction using transfer learning	41
Effects of oxidizers on the ignition and combustion characteristics of aluminum nanoparticles	40
Discrete element method simulation of energy dissipation mechanisms of HMX explosive particles under drop-weight impact	39
Multi-factor analysis of the effects of graphene oxide nanoplatelets on self-healing polymer composites based on micromechanical FE simulation	39
N-type diamond semiconductor induced by co-doping selenium and boron	38
Data-driven based phase constitution prediction in high entropy alloys	37
Planar Fe:WS2/WS2/Fe:WS2 tunnel junction: Giant magnetoresistance and perfect spin filtering	37
Studying crack propagation along symmetric tilt grain boundary with H segregation in Ni by MD simulation	37
Active-learning search for unitcell structures: A case study on Mg3Bi2-xSbx	36
Incorporating elasticity into CALPHAD-informed density-based grain boundary phase diagrams reveals segregation transition in Al-Cu and Al-Cu-Mg alloys	35
mechanoChemML: A software library for machine learning in computational materials physics	35
New modified embedded-atom method interatomic potential to understand deformation behavior in VNbTaTiZr refractory high entropy alloy	34
Understanding defect structures in nanoscale metal additive manufacturing via molecular dynamics	34
First-principles calculations of the surface states of doped and alloyed topological materials via band unfolding method	34
Sensitivity of cellular automata grain structure predictions for high solidification rates	34
The impact of anisotropic thermal expansion on the isothermal annealing of polycrystalline	34
Tuning structure, stability and magnetism in vanadium doped zinc sulfide for spintronic applications: Insights from first-principles and Monte Carlo approaches	33
Machine learning superalloy microchemistry and creep strength from physical descriptors	33
Search strategy for rare microstructure to optimize material properties of filled rubber using machine learning based simulation	33
Recent progress in generative adversarial networks applied to inversely designing inorganic materials: A brief review	33
An interatomic potential for ternary NiTiHf shape memory alloys based on modified embedded atom method	33
Discrete modelling of continuous dynamic recrystallisation by modified Metropolis algorithm	33
Room temperature dislocation loop dynamics in body-centered cubic refractory multi-principal element alloys	33
Cu nanoprecipitate morphologies and interfacial energy densities in bcc Fe from density functional theory (DFT)	32
Boltzmann transport equation simulation of phonon transport across GaN/AlN interface	32
Study on the evolutionary mechanism of the cavity inside aluminum nanoparticles while reacting with oxygen	31
Interfacial thermal conductance in 2D WS2/MoSe2 and MoS2/MoSe2 lateral heterostructures	31
Hydration induced mechanical degradation in the Y-doped BaZrO3 solid oxide	31
The influence of alloying on the stacking fault energy of gold from density functional theory calculations	31
Phase-field simulation of the interaction between intergranular voids and grain boundaries during radiation in UO2	31
Exploiting the use of deep learning techniques to identify phase separation in self-assembled microstructures with localized graphene domains in epoxy blends	31
The behaviour of Boron Carbide under shock compression conditions: MD simulation results	31
Theoretical exploration of AlB2 monolayer with high energy storage properties in the field of ion battery materials	30
Investigation of pressure impact on physical characteristics of FeSe chalcogenide superconductor: Insights from first principles calculation	30
Predicting the adsorption configurations of water clusters on –COOH and –OH using DFT calculations	30
Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes	30
High-precision corrosion degree nondestructive segmentation method with virtual and real synthetic data labeled by unsupervised learning	30
The effect of grain boundary on irradiation resistance of CoCrCuFeNi high entropy alloy	30
First-principles prediction of electrochemical polarization and mechanical behavior in Mg based intermetallics	29
Atomistic-scale modeling of nano-clay-filled shape memory polymers	29
Automated semantic segmentation of NiCrBSi-WC optical microscopy images using convolutional neural networks	29
Phase separation kinetics of block copolymer melts confined under moving parallel walls: A DPD study	29
Twin interaction with Σ11 til	29
The thermal transport characterization of borophene: A molecular dynamics study	29
High-throughput informed machine learning models for ultrastrong B-N solids	28
Ab initio study of Al-doping effect on helium behaviors in scandium hydrides	28
Theoretical insights into the selective and activity of CuAu catalyst for O2 and CO2 electroreduction	28
Atomistic study of the effect of crystallographic orientation on the twinning and detwinning behavior of NiTi shape memory alloys	28
The effect of screw dislocation on Helium Bubble growth in Tungsten: molecular dynamic simulation study	28

On the atomic structure of the β	28
Prediction of the Curie temperatures of ferroelectric solid solutions using machine learning methods	27
Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets	26
First-Principles investigation of Pressure-Induced structural transformations of barium borates in the BaO-B2O3-BaF2 system in the range of 0–10 GPa	26
Ab initio thermochemistry study of polymorphism in the Si2N2(NH) analog of Si2N2O	26
A thermodynamic tool for designing efficient syntheses of monodisperse and size-tuned nanocrystals	26
Directed graph attention neural network utilizing 3D coordinates for molecular property prediction	26
Editorial Board	25
Effect of hydrogen- and oxygen-containing heterogeneities on the tensile strength of solid and molten aluminum	25
Seeking widely applicable dispersion-corrected GGA functionals: The performances of TCA+D3 and RevTCA+D3 on solid-state systems	25
Crystal stabilities and electronic properties of thorium silicide under ambient conditions and high pressures from a first-principles study	25
Applied-strain-promoted oxidation of Nickel: Insights from ReaxFF molecular dynamic simulation	25
Editorial Board	25
A crystal plasticity model with an atomistically informed description of grain boundary sliding for improved predictions of deformation fields	25
Mass specific performance of potassium tetrabromoaurate as a carbon nanotube dopant	25
Alloying and magnetic disordering effects on the martensitic transformation and elastic property of Co2VGa Heusler alloy: A first-principles study	25
Enhance the interlayer coupling and modify the properties through Janus WSeTe	24
Novel Li rich perovskites Li4NBI3 (B = Ge, Sn, or Pb) with high mobility based on super alkali cation Li4N	24
Atomtransmachine: An atomic feature representation model for machine learning	24
Reduced-order kinetic Monte Carlo model to simulate water diffusion in biodegradable polymers	24
Calibrating the unphysical divergence in TDDFT + U simulations of a correlated oxide	24
Quantitative phase-field simulations of globulitic solidification from the critical nucleus with the effects of interface curvature and attachment kinetics	24
Temperature effect on nanoporous gold under uniaxial tension and compression	24
First principles characterization of C-doped magnetically-enhanced D022-Mn<	24
Optimization of SiO2 with GHA and basin hopping	24
Exploration of characteristic temperature contributions to metallic glass forming ability	24
Spatial and temporal heterogeneity of Kohlrausch–Williams–Watts stress relaxations in metallic glasses	24
Effect of oxygen partial pressure on the stability of Ce0.8Zr0.2O2-δ solid solution using genetic algorithm and lattice statics	24
Construction of machine-learning Zr interatomic potentials for identifying the formation process of c-type dislocation loops	24
Copper-graphene composites; developing the MEAM potential and investigating their mechanical properties	23
Uncovering the existence of anti-backstress associated with dislocations accumulated at grain boundaries during plastic deformation	23
High carrier mobility and broad spectrum GaSe/SnSe van der Waals heterostructure optoelectronic devices: First-principles study	23
Difference in the electron energy loss spectra between the spinel-type Na3LiTi5O12 and Li4Ti5O12 clarified by density functional theory calculations	23
Ab-initio calculations of corundum structured α-(Al0.75Cr0.22Me0.03)2O3 compounds (Me = Si, Fe, Mn, Ti, V and Y)	23
Theoretical analysis of the charge carrier transport in thin layers of disordered materials with exponential band tail states	23
Phase-field modelling of electromigration-induced intergranular slit propagation in metal interconnects	23
A comparison of ligament geometries in real and computer-generated nanoporous gold based on cross-section descriptors	23
Ballistic resistance of twisted bilayer graphene with interlayer sp3-bonding on SiC substrate	23
Low thermal conductivity and good thermoelectric performance in mercury chalcogenides	23
Martensite Variant Identification Method for shape memory alloys by using graph neural network	23
Ab initio calculations and empirical potential assessments of the energy and structure of symmetric tilt grain boundaries in tungsten	23
Signatures of the effects of defects on the bulk moduli of crystalline solids	23
Electronic structure of BaBiO3 and electron–phonon coupling in K-doped superconducting bismuthate—A first-principles study	22
Graph neural networks for predicting structural stability of Cd- and Zn-doped γ<	22
Space-time asymptotic expansion method for transient thermal conduction in the periodic composite with temperature-dependent thermal properties	22
Defects study in zinc blende ZnS utilizing optimized hybrid functional	22
Structural transformation and thermodynamics of alloying CunAg55-n(n = 0–55) clusters on cooling from atomic simulations	22
Janus Zn3CdC2 and ZnCd3C2 monolayers in carbides: A first-principles study	22
Atomistic modeling of meso-timescale processes with SEAKMC: A perspective and recent developments	22
Editorial Board	22
Prediction of carbon nanotubes reinforced interphase properties in fuzzy fibre reinforced polymer via inverse analysis and optimisation	22
A first-principle study of α- and 22
Unraveling the formation mechanism of hydrogenated vacancy at γ-Ni/γ'-Ni3Al phase interface and its roles in interfacial stability and strength	22
On the importance of Crystal Plasticity Finite Element discretisation for the identification of crack initiation in RCF using energy-based criteria	22
A machine learning approach to predict the structural and magnetic properties of Heusler alloy families	22
Differentiating the dominant intrinsic kinetics for lithium dendrite growth under different circumstances by computational study	22
Insights on the capabilities and improvement ability of classical many-body potentials: Application to 21
Friction reduction in grafted carbon nanochannels by applying an electric field	21
Multiple stable dynamic responses based on interlayer and edge coupling effect in carbon nanotube transmission system	21
Single-asperity failure mechanism driven by morphology and multiaxial loading using molecular dynamics simulation	21
De novo multiscale method for nonequilibrium molecular dynamics	21
B12@Al20B12 waist drum-like molecule for hydrogen storage	21
Study on mechanical properties and thermal conductivity of 3D short carbon fiber reinforced ultra-high temperature ceramic matrix composites: A novel material performance evaluation model	20
Development of a multi-element neural network modified lattice inversion potential and application to the Ta-He system	20
Applying machine learning and quantum chemistry to predict the glass transition temperatures of polymers	20
Performance of different traditional and machine learning-based atomistic potential functions in the simulation of mechanical behavior of Fe nanowires	20
A short review on first-principles study of gapped topological materials	20
Domain switching dynamics for ImClO4 molecular ferroelectric thin films	20
Impact of structural characteristics on thermal conductivity of foam structures revealed with machine learning	20
Problem-fluent models for complex decision-making in autonomous materials research	20
Nonlocal integral elasticity based phase field modelling and simulations of nanoscale thermal- and stress-induced martensitic transformations using a boundary effect compensation kernel	20
Investigating the CsAuX3	20
Manufacturing process encoding through natural language processing for prediction of material properties	20
Towards automatic feature extraction and sample generation of grain structure by variational autoencoder	20
Microstructure evolution and sequence of phase transition reactions through the solidification of Mo-Si-B alloy; a phase-field study	20
First-principles study on Ga interactions with Pu surfaces and δ-Pu	20
A simple DFT proposed model for charged particles in arbitrary spatial dimensions: Thermodynamic excitations	19
Compositional trends in surface enhanced diffusion in lead silicate glasses	19
Probing the displacement damage mechanism in Si, Ge, GaAs by defects evolution analysis	19
Existence of two-dimensional hole gas at the interface of Bi(Zn, Ti)O	19

Preface to the special issue on machine learning and data-driven design of materials issue in computational materials science	19
Towards random generation of microstructures of spatially varying materials from orthogonal sections	19
Modelling the influence of plasticity induced softening on the low cycle fatigue and crack propagation behaviour of a nickel-based superalloy	19
Evaluating generalized feature importance via performance assessment of machine learning models for predicting elastic properties of materials	19
Spinodal limits of supercooled liquid Al deduced from configuration heredity of crystal clusters	19
Determination of thermodynamic growth conditions for a high-efficiency Cu<	19
Influence of surface energy anisotropy on nucleation and crystallographic texture of polycrystalline deposits	19
Deciphering the structures and electronic features of Yb3+-doped Y2O3 crystal: A theoretical perspective study	19
Chemo-thermomechanical behaviors of Enzyme-degradable shape memory composite and its heat-enzyme triggered shape memory properties	19
Editorial Board	19
Pairwise interactions for potential energy surfaces and atomic forces using deep neural networks	19
Predicting formation of chemically graded metal/ceramic interfaces	19
Doping engineering of monolayer MSe (M = Ga, In) by high-throughput first-principles calculations	19
Unraveling the dynamics of stacking fault nucleation in ceramics: A case study of aluminum nitride	19
Spherical cluster method for ground state determination of site-disordered materials: Application to AgxBiyIx+3y	19
On the significance of model design in atomistic calculations of the Peierls stress in Nb	18
Local wrinkles of van der Waals heterostructures under nanoindentation	18
The effects of solutes on precipitated phase/matrix interface stability and their distribution tendencies between the two phases in Co-based superalloys	18
Fitting of interatomic potentials by a differential evolution algorithm	18
Influence mechanisms of the surface morphologies on the elementary diffusion kinetics on the Cu (1 1 0) surface	18
Isotopic effect on thermal physical properties of cubic SiC	18
3D pattern formation from coupled Cahn-Hilliard and Swift-Hohenberg equations: Morphological phases transitions of polymers, bock and diblock copolymers	18
Segregation behavior of alloying elements and its effects on stacking fault of γ′ phase in Ni-based superalloys: First-principles study	18
A comparative study of two numerical approaches for solving Kim–Kim–Suzuki phase-field models	18
Editorial Board	18
Stabilizing the hexagonal diamond metastable phase in silicon nanowires	18
Application of molecular docking simulation to screening of metal–organic frameworks	18
Prediction of two-dimensional M2As (M = Mn, Fe) with high Curie temperature and large perpendicular magnetic anisotropy	18
Understanding the metallic glasses formation by applying a centrality measure based on betweenness	18
Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study	17
Evaluation of water desalination performances of functionalized nanoporous graphene membranes by molecular dynamics simulation	17
Atomistic simulation of hardening in bcc iron-based alloys caused by nanoprecipitates	17
Plane wave study on the localized-extended transition in the one-dimensional incommensurate systems	17
Molecular dynamic characteristic temperatures for predicting metallic glass forming ability	17
Scalable morphological accessibility of complex microstructures	17
First principles study of the lattice thermal conductivity of alkaline earth oxides	17
Continuum to rarefied diffusive tortuosity factors in porous media from X-ray microtomography	17
Atomistic characterisation of graphite oxidation and thermal decomposition mechanism under isothermal and Non-Isothermal heating scheme	17
Ductility reduction upon cobalt substitution in B2 NiTi	17
Multigrain phase-field simulation in ferroelectrics with phase coexistences: An improved phase-field model	17
Screening of the mechanical stability of M2AX phases for nuclear applications	17
Self-diffusion mechanisms in Ti5Si3	17
Reactive force-field molecular dynamics simulation for the surface reaction of SiH (x = 2–4) species on Si(1 0 0)-(2 × 1):H surfaces in chemical vapor deposition processes	17
Theoretical insights into the behaviors of sodium and aluminum on the cathode titanium diboride surfaces	17
Effect of chemical and hydrostatic pressures on the structural and mechanical properties of orthorhombic rare-earth	16
Editorial Board	16
Interstitial doping promotes the hydrogen evolution activity of the CrI3 monolayer	16
Compression-torsion coupling behaviours in double-helix nanofibers assembled from negatively curved nanographenes	16
Designing sulfonated polyimide-based fuel cell polymer electrolyte membranes using machine learning approaches	16
Optimized deep networks for the classification of nanoparticles in scanning electron microscopy imaging	16
A one-dimensional field dislocation mechanics model using discontinuous Galerkin method	16
Electronic and optical properties of ultrathin cerium dioxide: A many-body GW-BSE investigation	16
Effect of twin grain boundary on the diffusion of Cu in bulk β-Sn	16
Editorial Board	16
Interfacial fracture analysis for heterogeneous materials based on phase field model	16
A general framework for dislocation models	16
Editorial Board	16
Fitting the charged-optimized many-body potential for the Al-O-Se-Zn system	16
Linking a phase field model for polymer crystallization to full-field micromechanical simulations of semi-crystalline polymers	16
Editorial Board	16
Editorial Board	16
First-principles study on the magnetic anisotropy of the CoFe/ MgAl2O4 heterostructures	16
Lattice inversion potential with neural network corrections for metallic systems	16
Thickness-dependent oxygen chemisorption behaviors on (1 1 1) surfaces of two-dimensional FCC metals Al and Cu: First-principles study	16
Microstructural insights into the enigmatic network of random fibers: van Wyk’s notions revisited	16
Forward to the rising stars virtual special issue of computational materials science	16
A computational investigation of electron transport in defected Cu thin films	15
An ab initio study of vertical heterostructures formed by CdO and SnC monolayers	15
Improved carbide volume fraction estimation in as-cast HCCI alloys using machine learning techniques	15
Nickel-based polycrystalline superalloy composition design framework based on non-dominated sorting genetic algorithm II	15
MatSciRE: Leveraging pointer networks to automate entity and relation extraction for material science knowledge-base construction	15
Substitutional effect of Ti-based CZTS alloys with the effective spin-orbit coupling interaction: Ab initio GGA+U study	15
An insulating and easy magnetization-plane magnet: The DFT + U and constrained electron population study of 1 T-FeCl2	15
Discovery Precision: An effective metric for evaluating performance of machine learning model for explorative materials discovery	15
The effects of atomic arrangements on mechanical properties of 2H, 3C, 4H and 6H-SiC	15
A tool to predict the evolution of phase and Young’s modulus in high entropy alloys using artificial neural network	15
Conflicting primary and secondary properties of thermoelectric devices – A case study on the thermomechanical behavior of ZrNiSn	15
The Mott transition in the 5d1	15
Manipulation of band alignment in InSe/GaTe and InSe/InS van der Waals heterostructures	15
A fast atomistic approach to finite-temperature surface elasticity of crystalline solids	15
Phase-field model of char oxidation in ablative thermal protection system materials	15
Coupling density phase field models with atomistic potentials	15
Deep learning inter-atomic potential for irradiation damage in 3C-SiC	15
Quantitative analysis of multiple deformation mechanisms in NiCrCoFe high-entropy alloy	15
The evolution of carbon fiber elements and their effects on fiber mechanical properties from molecular dynamics	15
Lenaite (AgFeS2): A dynamically stable mineral with excellent thermoelectric performance	15
Automatic detection of carbon steel corrosion degree based on image identification	15
ALC_EQCM: Automated stoichiometric resolution in electrochemistry through Density Functional Theory aided, Electrochemical Quartz Crystal Microbalance	15
Effective mobility of BCC dislocations in two-dimensional discrete dislocation plasticity	15
The structure of deformation twins in BCC transition metals during nucleation and growth	15
Improving uranium oxide pathway discernment and generalizability using contrastive self-supervised learning	15
A DFT study on nitrogen enhancing mechanism of SRF niobium cavity performance	15
Understanding and control of Zener pinning via phase field and ensemble learning	15
Piezoresistive detection of simulated hotspots and the effects of low velocity impact at the mesoscale in nanocomposite bonded energetic materials via multiphysics peridynamics modeling	14
On the neural network flow of spin configurations	14