Computational Materials Science

Article	Citations
Three-dimensional convolutional neural network (3D-CNN) for heterogeneous material homogenization	172
Machine learning in materials science: From explainable predictions to autonomous design	132
Polymer design using genetic algorithm and machine learning	124
ALKEMIE: An intelligent computational platform for accelerating materials discovery and design	101
Simulating the radiation shielding properties of TeO2–Na2O–TiO glass system using PHITS Monte Carlo code	91
Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows	83
Machine learning-based prediction of phases in high-entropy alloys	81
Molecular dynamics simulation and DFT calculation of “green” scale and corrosion inhibitor	70
Improving phase prediction accuracy for high entropy alloys with Machine learning	68
An artificial neural network modeling approach for short and long fatigue crack propagation	61
TransOpt. A code to solve electrical transport properties of semiconductors in constant electron–phonon coupling approximation	61
Machine learning-based accelerated property prediction of two-phase materials using microstructural descriptors and finite element analysis	58
Machine learning and materials informatics approaches in the analysis of physical properties of carbon nanotubes: A review	53
Slice-to-voxel stochastic reconstructions on porous media with hybrid deep generative model	52
A review on two-dimensional (2D) magnetic materials and their potential applications in spintronics and spin-caloritronic	50
Structure effect on intrinsic piezoelectricity in septuple-atomic-layer 48
Monte Carlo simulation of order-disorder transition in refractory high entropy alloys: A data-driven approach	48
AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows	47
Molecular dynamics simulation of deformation mechanism of CoCrNi medium entropy alloy during nanoscratching	47
Molecular dynamics simulation of polyamide-based materials – A review	46
Accelerated discovery of single-phase refractory high entropy alloys assisted by machine learning	46
Machine learning elastic constants of multi-component alloys	44
Thermal conductivity of monolayer hexagonal boron nitride: From defective to amorphous	44
Hardness prediction of high entropy alloys with machine learning and material descriptors selection by improved genetic algorithm	44
A physics-informed machine learning method for predicting grain structure characteristics in directed energy deposition	43

Effects of high entropy and twin boundary on the nanoindentation of CoCrNiFeMn high-entropy alloy: A molecular dynamics study	43
Enhancing property prediction and process optimization in building materials through machine learning: A review	42
Transfer learning for materials informatics using crystal graph convolutional neural network	41
TeaNet: Universal neural network interatomic potential inspired by iterative electronic relaxations	41
Rapid generation of optimal generalized Monkhorst-Pack grids	41
Atomic Simulation Recipes: A Python framework and library for automated workflows	41
Crystal structure classification in ABO3 perovskites via machine learning	41
Generalized stacking fault energies and Peierls stresses in refractory body-centered cubic metals from machine learning-based interatomic potentials	41
Phase-field-lattice Boltzmann simulation of dendrite motion using an immersed boundary method	40
A universal framework for metropolis Monte Carlo simulation of magnetic Curie temperature	39
Modified embedded-atom method interatomic potentials for Al-Cu, Al-Fe and Al-Ni binary alloys: From room temperature to melting point	38
Discovery of novel quaternary bulk metallic glasses using a developed correlation-based neural network approach	38
Mechanical removal of SiC by multi-abrasive particles in fixed abrasive polishing using molecular dynamics simulation	38
Simulation studies to quantify the impacts of point defects: An investigation of Cs2AgBiBr6 perovskite solar devices utilizing ZnO and Cu2O as the charge transport layers	37
Interfacial characteristics between flattened CNT stacks and polyimides: A molecular dynamics study	37
A DFT accurate machine learning description of molten ZnCl2 and its mixtures: 1. Potential development and properties prediction of molten ZnCl2	37
Rapid discovery of narrow bandgap oxide double perovskites using machine learning	37
Effectively improving the accuracy of PBE functional in calculating the solid band gap via machine learning	36
Predictive descriptors in machine learning and data-enabled explorations of high-entropy alloys	35
A review on the application of lattice Boltzmann method for melting and solidification problems	35
Effects of carbon nanotubes functionalization on mechanical and tribological properties of nitrile rubber nanocomposites: Molecular dynamics simulations	35
Effects of magnesium dopants on grain boundary migration in aluminum-magnesium alloys	35
Structural and mechanical behaviors of Mg-Al metallic glasses investigated by molecular dynamics simulations	34
Deep learning object detection in materials science: Current state and future directions	34
Quantum capacitance of supercapacitor electrodes based on germanene influenced by vacancy and co-doping: A first-principles study	34
Three-dimensional phase field sintering simulations accounting for the rigid-body motion of individual grains	34
Structural, electronic and optical properties of lead-free antimony-copper based hybrid double perovskites for photovoltaics and optoelectronics by first principles calculations	34
Investigation of LiMn1-xMxPO4 (M = Ni, Fe) as cathode materials for Li-ion batteries using density functional theory	34
Investigation of the mechanical properties and fracture mechanisms of graphene/WSe2 vertical heterostructure: A molecular dynamics study	33
A review of computational studies of bottlebrush polymers	33
Machine learning-enabled identification of new medium to high entropy alloys with solid solution phases	33
Large-scale phase-field study of anisotropic grain growth: Effects of misorientation-dependent grain boundary energy and mobility	33
Machine learning and symbolic regression investigation on stability of MXene materials	33
A deep learning based automatic defect analysis framework for In-situ TEM ion irradiations	33
Energy absorption mechanisms of nanoscopic multilayer structures under ballistic impact loading	33
Accurate prediction of band gap of materials using stacking machine learning model	32
Li-doped fullerene pillared graphene nanocomposites for enhancing hydrogen storage: A computational study	32
Molecular dynamics study of fatigue mechanical properties and microstructural evolution of Ni-based single crystal superalloys under cyclic loading	32
Atomistic simulations of the face-centered-cubic-to-hexagonal-close-packed phase transformation in the equiatomic CoCrFeMnNi high entropy alloy under high compression	32
Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems	32
First-principles analysis of the grain boundary segregation of transition metal alloying elements in γFe	32
Crystal plasticity simulation of the macroscale and microscale stress–strain relations of additively manufactured AlSi10Mg alloy	32
Graph neural network predictions of metal organic framework CO	32
Two dimension transition metal boride Y2B2 as a promising anode in Li-ion and Na-ion batteries	31
Application of deep learning to inverse design of phase separation structure in polymer alloy	31
Three-dimensional Phase-field simulation of γ″ precipitation kinetics in Inconel 625 during heat treatment	31
A theoretical calculation of stacking fault energy of Ni alloys: The effects of temperature and composition	31
Anisotropic analysis of fibrous and woven materials part 2: Computation of effective conductivity	31
Phase-field modeling of crack propagation in polycrystalline materials	31
A DFT accurate machine learning description of molten ZnCl2 and its mixtures: 2. Potential development and properties prediction of ZnCl2-NaCl-KCl ternary salt for CSP	31

Elastic dipole tensors and relaxation volumes of point defects in concentrated random magnetic Fe-Cr alloys	31
Machine learning prediction of glass-forming ability in bulk metallic glasses	31
Multiscale simulation of powder-bed fusion processing of metallic alloys	30
Effect of alloying elements on hydrogen enhanced decohesion in bcc iron	30
Modeling and simulation of dynamic recrystallization in super austenitic stainless steel employing combined cellular automaton, artificial neural network and finite element method	30
Graphene/Phosphorene nano-heterostructure as a potential anode material for (K/Na)-ion batteries: Insights from DFT and AIMD	30
Effects of active elements on adhesion of the Al2O3/Fe interface: A first principles calculation	30
Numerical modelling of surface morphology in selective laser melting	30
Multilayer perceptron neural network-based QSAR models for the assessment and prediction of corrosion inhibition performances of ionic liquids	30
Design of Fe-based bulk metallic glasses for maximum amorphous diameter (Dmax) using machine learning models	30
Low-temperature thermoelectric behavior and impressive optoelectronic properties of two-dimensional XI2 (X = Sn, Si): A first principle study	30
A statistical approach for atomistic calculations of vacancy formation energy and chemical potentials in concentrated solid-solution alloys	29
Multi defect detection and analysis of electron microscopy images with deep learning	29
Scrutinize the physical attributes of thermodynamically and elastically stable double perovskite oxides Ba2CdXO6 (X = Mo, U) for optoelectronics, photocatalytic and green technology	29
Towards improved speed and accuracy of laser powder bed fusion simulations via multiscale spatial representations	29
Prediction of amorphous forming ability based on artificial neural network and convolutional neural network	29
A virtual sample generation algorithm supporting machine learning with a small-sample dataset: A case study for rubber materials	29
Electronic structures and magnetism of Zr-, Th-, and U-based metal-organic frameworks (MOFs) by density functional theory	28
Optimized and autonomous machine learning framework for characterizing pores, particles, grains and grain boundaries in microstructural images	28
Determination of glass forming ability of bulk metallic glasses based on machine learning	28
Optimized interatomic potential for atomistic simulation of Zr-Nb alloy	27
Interface kinetics of rapid solidification of binary alloys by atomistic simulations: Application to Ti-Ni alloys	26
A novel approach for studying crack propagation in polycrystalline graphene using machine learning algorithms	26
Effect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al addition	26
Molecular dynamics simulation on the cyclic deformation of magnesium single crystals	26
Discovery of direct band gap perovskites for light harvesting by using machine learning	26
Exploring Janus MoSSe monolayer as a workable media for SOF6 decompositions sensing based on DFT calculations	26
Deep learning model for predicting phase diagrams of block copolymers	26
A phase field model of crack propagation in anisotropic brittle materials with preferred fracture planes	26
aflow.org: A web ecosystem of databases, software and tools	26
Dislocation emission and propagation under a nano-indenter in a model high entropy alloy	26
Effect of loading path on grain misorientation and geometrically necessary dislocation density in polycrystalline aluminum under reciprocating shear	25
Modulating the properties of multifunctional semiconductors by means of morphology: Theory meets experiments	25
Atomistic simulations on orientation dependent martensitic transformation during nanoindentation of NiTi shape-memory alloys	25
Phase stability and mechanical properties of carbide solid solutions with 2–5 principal metals	25
Learning phase selection and assemblages in High-Entropy Alloys through a stochastic ensemble-averaging model	25
Machine learning in thermoelectric materials identification: Feature selection and analysis	25
Effect of lattice distortion and nanovoids on the shock compression behavior of (Co-Cr-Cu-Fe-Ni) high entropy alloy	25
Efficiency in identification of internal structure in simulated monoatomic clusters: Comparison between common neighbor analysis and coordination polyhedron method	25
Intrinsic thermoelectric properties in biphenylene nanoribbons and effect of lattice defects	25
Probing the structural and electronic properties of neutral and anionic strontium-doped magnesium clusters	25
A new criterion for predicting the glass-forming ability of alloys based on machine learning	24
Interaction potential function for the deformation analysis of potassium dihydrogen phosphate using molecular dynamics simulation	24
A machine learning framework for the temporal evolution of microstructure during static recrystallization of polycrystalline materials simulated by cellular automaton	24
Importance of structural deformation features in the prediction of hybrid perovskite bandgaps	24
Exploration of V–Cr–Fe–Co–Ni high-entropy alloys with high yield strength: A combination of machine learning and molecular dynamics simulation	24
A systematic study of interatomic potentials for mechanical behaviours of Ti-Al alloys	24
Adsorption behavior of metal-organic frameworks: From single simulation, high-throughput computational screening to machine learning	24
Multi-material model for the simulation of powder bed fusion additive manufacturing	24
Machine learning potentials for tobermorite minerals	24
An efficient optimization based microstructure reconstruction approach with multiple loss functions	24
Crystal structure prediction with machine learning-based element substitution	24
Solution combustion synthesis and Monte Carlo simulation of the formation of CuNi integrated nanoparticles	24
Effects of interatomic potential on fracture behaviour in single- and bicrystalline tungsten	23
Atomic simulation of crystal orientation effect on coating surface generation mechanisms in cold spray	23
Exploring thermoelectric properties and stability of half-Heusler PtXSn (X = Zr, Hf) semiconductors: A first principle investigation	23
The effects of cation and halide anion on the stability, electronic and optical properties of double perovskite Cs2NaMX6 (M = In, Tl, Sb, bi; X  = Cl, Br, I)	23
An anisotropic Voronoi algorithm for generating polycrystalline microstructures with preferred growth directions	23
Enthalpy stabilization of superconductivity in an alloying S-P-H system: First-principles cluster expansion study under high pressure	23
Molecular dynamics simulation and experimental investigation of structural transformation and graphitization in diamond during friction	23
Phase-field theory based finite element simulation on thermo-mechanical cyclic deformation of polycrystalline super-elastic NiTi shape memory alloy	23
Electrodeposition of lithium metal on lithium anode surface, a simulation study by: Kinetic Monte Carlo-embedded atom method	23
Extensible Structure-Informed Prediction of Formation Energy with improved accuracy and usability employing neural networks	23
The interstitial diffusion behaviors and mechanisms of boron in α-Ti and β-Ti: A first-principles calculation	23
The AFLOW Library of Crystallographic Prototypes: Part 3	23
Molecular dynamics investigation of temperature effect and surface configurations on multiple impacts plastic deformation in a palladium-copper composite metal membrane (CMM): A cold gas dynamic spray	23
Distance-based graphical indices for predicting thermodynamic properties of benzenoid hydrocarbons with applications	23
Spatiotemporal variations of residual stresses during multi-track and multi-layer deposition for laser powder bed fusion of Ti-6Al-4V	23
Role of pore chemistry and topology in the heavy metal sorption by zeolites: From molecular simulation to machine learning	23
ExaCA: A performance portable exascale cellular automata application for alloy solidification modeling	23
TiN inducing ferrite nucleation based on the bcc-Fe/TiN interfaces formation at atomic scale by first-principles calculation	23
Reconstructing random heterogeneous media through differentiable optimization	22
First-principles study of tensile and shear strength of an Fe2Al5//Fe interface	22
Inverse design of composite metal oxide optical materials based on deep transfer learning and global optimization	22
A fully automated approach to calculate the melting temperature of elemental crystals	22
Calphad coupled phase-field model with mechano-chemical contributions and its application to rafting of γ’ in CMSX-4	22
Extraction of material properties through multi-fidelity deep learning from molecular dynamics simulation	22
Graph neural networks for efficient learning of mechanical properties of polycrystals	22
A first-principle study of FeB6 monolayer as a potential anode material for Li-ion and Na-ion batteries	22
A tool to predict the evolution of phase and Young’s modulus in high entropy alloys using artificial neural network	22

First-principles study of tensile and shear strength of Fe-Al andα-AlFeSi in	22
Effects of vertical strain and electric field on the electronic properties and interface contact of graphene/InP vdW heterostructure	22
A novel two-dimensional sp-sp2-sp3 hybridized carbon nanostructure with a negative in-plane Poisson ratio and high electron mobility	22
Negative Poisson’s ratio from pentagons: A new auxetic structure combining three different auxetic mechanisms	22
Advanced modeling of materials with PAOFLOW 2.0: New features and software design	22
Engineered defects to modulate the phonon thermal conductivity of Silicene: A nonequilibrium molecular dynamics study	22
A machine learning model for screening thermodynamic stable lead-free halide double perovskites	22
Kinetic Monte Carlo simulation framework for chemical short-range order formation kinetics in a multi-principal-element alloy	22
Intrinsic charge carrier mobility of 2D semiconductors	22
A new interatomic potential describing Fe-H and H-H interactions in bcc iron	22
Study on hydrogen-affected interaction between dislocation and grain boundary by MD simulation	21
Molecular dynamics simulations of spontaneous and seeded nucleation and theoretical calculations for zinc selenide	21
Biased screening for multi-component materials with Structures of Alloy Generation And Recognition (SAGAR)	21
Probabilistic modeling of surface effects in nano-reinforced materials	21
Influence of surface-modified glass fibers on interfacial properties of GF/PEEK composites using molecular dynamics	21
Effects of pre-strain on the nanoindentation behaviors of metallic glass studied by molecular dynamics simulations	21
Automated ReaxFF parametrization using machine learning	21
Machine-learning-based surrogate modeling of microstructure evolution using phase-field	21
Phase-field lattice Boltzmann method with two-relaxation-time model for dendrite growth of a binary alloy with melt convection	21
Gilbert damping, electronic and magnetic properties for quaternary Heusler alloys CrYCoZ: First-principles and Monte Carlo studies	20
Effect of abrasive particle shape on the development of silicon substrate during nano-grinding	20
Molecular dynamics study of sintering of Al nanoparticles with/without organic coatings	20
A molecular study of humid CO2 adsorption capacity by Mg-MOF-74 surfaces with ligand functionalization	20
Fully-coupled continuum damage model for simulation of plasticity dominated hydrogen embrittlement mechanisms	20
Understanding defect structures in nanoscale metal additive manufacturing via molecular dynamics	20
Improved first-principles electronic band structure for cubic (Pm 3	20
Application of back propagation neural network to the modeling of slump and compressive strength of composite geopolymers	20
Studies on the regularity of perovskite formation via machine learning	20
A supervised machine learning approach for accelerating the design of particulate composites: Application to thermal conductivity	20
Graph representational learning for bandgap prediction in varied perovskite crystals	20
Molecular dynamics study of the mechanical behaviour of ultrathin polymer–metal multilayers under extreme dynamic conditions	20
Mesoscopic-scale numerical investigation including the influence of scanning strategy on selective laser melting process	20
A novel method of determining interatomic potential for Al and Al-Li alloys and studying strength of Al-Al3Li interphase using evolutionary algorithms	19
Molecular dynamics simulation of the combination effect of the tip inclination and scratching direction on nanomachining of single crystal silicon	19
Lattice thermal conductivity of half-Heuslers with density functional theory and machine learning: Enhancing predictivity by active sampling with principal component analysis	19
Description of grain boundary structure and topology in nanocrystalline aluminum using Voronoi analysis and order parameter	19
Molecular insight into water desalination through functionalized graphenylene nanosheet membranes	19
Nanovoid induced martensitic growth under uniaxial stress: Effect of misfit strain, temperature and nanovoid size on PT threshold stress and nanostructure in NiAl	19
Atomistic simulations of mechanical properties and fracture of graphene: A review	19
Machine learning approach to automated analysis of atomic configuration of molecular dynamics simulation	19
CO2 reduction mechanism on the Nb2CO2 MXene surface: Effect of nonmetal and metal modification	19
Simulation study of helium bubble coalescence in tungsten at various temperatures relevant to fusion conditions	19
CASM — A software package for first-principles based study of multicomponent crystalline solids	19
Composition based crystal materials symmetry prediction using machine learning with enhanced descriptors	19
Molecular dynamics simulations of lanthanum chloride by deep learning potential	19
Unsupervised learning of atomic environments from simple features	19
A finite element formulation for deformation twinning induced strain localization in polycrystal magnesium alloys	19
Application of the convolutional neural network for recognition of the metal alloys microstructure constituents based on their morphological characteristics	19
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Microscale diffusion-mechanics model for a polymer-based solid-state battery cathode	19
Statistical analysis of effective electro-mechanical properties and percolation behavior of aligned carbon nanotube/polymer nanocomposites via computational micromechanics	19
ReaxFF reactive molecular dynamics study on oxidation behavior of 3C-SiC in H2O and O2	19
Revisting Lennard Jones, Morse, and N-M potentials for metals	19
ESpinS: A program for classical Monte-Carlo simulations of spin systems	19
Magnetic and thermodynamic properties of monolayer graphdiyne-like	18
Improving prediction accuracy of high-performance materials via modified machine learning strategy	18
Computational characterization of thermal and mechanical properties of single and bilayer germanene nanoribbon	18
The influence of defects on the elastic response of lattice structures resulting from additive manufacturing	18
Computational screening of zeolite templated carbons for hydrogen storage	18
Multi-phase-field lattice Boltzmann model for polycrystalline equiaxed solidification with motion	18
Three-dimensional large-scale grain growth simulation using a cellular automaton model	18
Ensemble-based machine learning models for phase prediction in high entropy alloys	18
Investigating mechanical properties and thermal conductivity of 2D carbon-based materials by computational experiments	18
The effect of chemical composition on the properties of LTA zeolite: A theoretical study	18
Phase-field modeling of grain growth in presence of grain boundary diffusion and segregation in ceramic matrix mini-composites	18
aflow++: A C++ framework for autonomous materials design	18
A reverse design model for high-performance and low-cost magnesium alloys by machine learning	18
Molecular insight into iron corrosion induced by chloride and sulphate	18
Study of the anisotropic permeability of proton exchange membrane fuel cell gas diffusion layer by lattice Boltzmann method	18
Understanding the mechanical and viscoelastic properties of graphene reinforced polycarbonate nanocomposites using coarse-grained molecular dynamics simulations	18
Intrinsic electronic defect states of anatase using density functional theory	18
Polymer informatics: Expert-in-the-loop in QSPR modeling of refractive index	18
Grain growth competition during melt pool solidification — Comparing phase-field and cellular automaton models	17
Transverse mechanical properties of unidirectional FRP including resin-rich areas	17
Effects of temperature and grain size on the mechanical properties of polycrystalline quartz	17
Factors affecting the vacancy formation energy in Fe70Ni10Cr20 random concentrated alloy	17
Understanding the plasticity contributions during laser-shock loading and spall failure of Cu microstructures at the atomic scales	17
Multiscale insights into the stretching behavior of Kevlar fiber	17
Spectral discrete dislocation dynamics with anisotropic short range interactions	17
Hydrostatic pressure-tuning of thermoelectric properties of CsSnI3 perovskite by first-principles calculations	17
A probabilistic approach with built-in uncertainty quantification for the calibration of a superelastic constitutive model from full-field strain data	17
Artificial neural network potential for pure zinc	17
Machine-learning model for prediction of martensitic transformation temperature in NiMnSn-based ferromagnetic shape memory alloys	17
A quantitative phase-field model of gas bubble evolution in UO2	17
Atomistic study of metallurgical bonding upon the high velocity impact of fcc core-shell particles	17
Layered oxides as cathode materials for beyond-Li batteries: A computational study of Ca and Al intercalation in bulk V2O5 and MoO3	17
Unraveling surface functionalization of Cr2B2T2 (T = OH, O, Cl, H) MBene by first-principles calculations	17
Influence of oxygen and nitrogen doping on the structure and magnetic properties of FePt alloy: First principles calculations	17
Atomistic investigation on the mechanical properties and failure behavior of zinc-blende cadmium selenide (CdSe) nanowire	17
Deep learning potential for superionic phase of Ag2S	16
Greedy-based approach for generating anisotropic random fiber distributions of unidirectional composites and transverse mechanical properties prediction	16
Capsule based self-healing composites: New insights on mechanical behaviour based on finite element analysis	16
Rapid screening of high-entropy alloys using neural networks and constituent elements	16
A two-step data augmentation method based on generative adversarial network for hardness prediction of high entropy alloy	16
The influence of alloying on the stacking fault energy of gold from density functional theory calculations	16