Computational Materials Science

Article	Citations
Three-dimensional convolutional neural network (3D-CNN) for heterogeneous material homogenization	144
Machine learning in materials science: From explainable predictions to autonomous design	110
Polymer design using genetic algorithm and machine learning	107
ALKEMIE: An intelligent computational platform for accelerating materials discovery and design	94
Simulating the radiation shielding properties of TeO2–Na2O–TiO glass system using PHITS Monte Carlo code	88
Yttrium barium copper oxide superconducting transition temperature modeling through gaussian process regression	83
Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows	67
Machine learning-based prediction of phases in high-entropy alloys	61
TransOpt. A code to solve electrical transport properties of semiconductors in constant electron–phonon coupling approximation	55
Improving phase prediction accuracy for high entropy alloys with Machine learning	54
Molecular dynamics simulation and DFT calculation of “green” scale and corrosion inhibitor	51
An artificial neural network modeling approach for short and long fatigue crack propagation	51
Screening stable and metastable ABO3 perovskites using machine learning and the materials project	50
Five carbon allotropes from Squaroglitter structures	48
Slice-to-voxel stochastic reconstructions on porous media with hybrid deep generative model	47
Machine learning-based accelerated property prediction of two-phase materials using microstructural descriptors and finite element analysis	45
Machine learning and materials informatics approaches in the analysis of physical properties of carbon nanotubes: A review	43
AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows	42
Remarkably enhanced Curie temperature in monolayer CrI3 by hydrogen and oxygen adsorption: A first-principles calculations	42
Structure effect on intrinsic piezoelectricity in septuple-atomic-layer 42
Monte Carlo simulation of order-disorder transition in refractory high entropy alloys: A data-driven approach	41
Mesoscopic-scale simulation of pore evolution during laser powder bed fusion process	40
Two-dimensional large-scale phase-field lattice Boltzmann simulation of polycrystalline equiaxed solidification with motion of a massive number of dendrites	39
Machine learning elastic constants of multi-component alloys	39
Thermal conductivity of monolayer hexagonal boron nitride: From defective to amorphous	39

Adaptive characterization of microstructure dataset using a two stage machine learning approach	38
Transfer learning for materials informatics using crystal graph convolutional neural network	38
Shock waves in graphene and boron nitride	38
Controlling the solidification process parameters of direct energy deposition additive manufacturing considering laser and powder properties	37
Effects of high entropy and twin boundary on the nanoindentation of CoCrNiFeMn high-entropy alloy: A molecular dynamics study	37
A review on two-dimensional (2D) magnetic materials and their potential applications in spintronics and spin-caloritronic	37
Molecular dynamics simulation of deformation mechanism of CoCrNi medium entropy alloy during nanoscratching	36
Phase-field-lattice Boltzmann simulation of dendrite motion using an immersed boundary method	36
Numerical analysis of non-spherical particle effect on molten pool dynamics in laser-powder bed fusion additive manufacturing	36
Atomic Simulation Recipes: A Python framework and library for automated workflows	36
Generalized stacking fault energies and Peierls stresses in refractory body-centered cubic metals from machine learning-based interatomic potentials	36
Accelerated discovery of single-phase refractory high entropy alloys assisted by machine learning	36
Effects of magnesium dopants on grain boundary migration in aluminum-magnesium alloys	35
Discovery of novel quaternary bulk metallic glasses using a developed correlation-based neural network approach	35
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	34
Rapid discovery of narrow bandgap oxide double perovskites using machine learning	34
Molecular dynamics simulation of polyamide-based materials – A review	34
Modified embedded-atom method interatomic potentials for Al-Cu, Al-Fe and Al-Ni binary alloys: From room temperature to melting point	34
A review on the application of lattice Boltzmann method for melting and solidification problems	33
A physics-informed machine learning method for predicting grain structure characteristics in directed energy deposition	33
Mesoscopic study of thermal behavior, fluid dynamics and surface morphology during selective laser melting of Ti-based composites	33
Hardness prediction of high entropy alloys with machine learning and material descriptors selection by improved genetic algorithm	33
Crystal structure classification in ABO3 perovskites via machine learning	32
Three-dimensional phase field sintering simulations accounting for the rigid-body motion of individual grains	32
Interfacial characteristics between flattened CNT stacks and polyimides: A molecular dynamics study	32
Mechanical removal of SiC by multi-abrasive particles in fixed abrasive polishing using molecular dynamics simulation	32
Predictive descriptors in machine learning and data-enabled explorations of high-entropy alloys	31
Phase-field simulation of Li dendrites with multiple parameters influence	31
A DFT accurate machine learning description of molten ZnCl2 and its mixtures: 1. Potential development and properties prediction of molten ZnCl2	31
A review of computational studies of bottlebrush polymers	31
Probing a novel heat source model and adaptive remeshing technique to simulate laser powder bed fusion with experimental validation	31
Structural, electronic and optical properties of lead-free antimony-copper based hybrid double perovskites for photovoltaics and optoelectronics by first principles calculations	31
Investigation of the mechanical properties and fracture mechanisms of graphene/WSe2 vertical heterostructure: A molecular dynamics study	29
Large-scale phase-field study of anisotropic grain growth: Effects of misorientation-dependent grain boundary energy and mobility	29
A universal framework for metropolis Monte Carlo simulation of magnetic Curie temperature	29
Spherically localized discrete breathers in bcc metals V and Nb	29
Crystal plasticity simulation of the macroscale and microscale stress–strain relations of additively manufactured AlSi10Mg alloy	29
Multi-scale process simulation for additive manufacturing through particle filled vat photopolymerization	29
Molecular dynamics study of fatigue mechanical properties and microstructural evolution of Ni-based single crystal superalloys under cyclic loading	29
A deep learning based automatic defect analysis framework for In-situ TEM ion irradiations	29
Energy absorption mechanisms of nanoscopic multilayer structures under ballistic impact loading	29
Anisotropic analysis of fibrous and woven materials part 2: Computation of effective conductivity	29
Modeling and simulation of dynamic recrystallization in super austenitic stainless steel employing combined cellular automaton, artificial neural network and finite element method	29
A theoretical calculation of stacking fault energy of Ni alloys: The effects of temperature and composition	28
Numerical modelling of surface morphology in selective laser melting	28
Machine learning prediction of glass-forming ability in bulk metallic glasses	28
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	28
Low-temperature thermoelectric behavior and impressive optoelectronic properties of two-dimensional XI2 (X = Sn, Si): A first principle study	28
Machine learning and symbolic regression investigation on stability of MXene materials	27
Application of deep learning to inverse design of phase separation structure in polymer alloy	27

Phase-field modeling of crack propagation in polycrystalline materials	27
Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems	27
Elastic dipole tensors and relaxation volumes of point defects in concentrated random magnetic Fe-Cr alloys	26
Effect of alloying elements on hydrogen enhanced decohesion in bcc iron	26
Li-doped fullerene pillared graphene nanocomposites for enhancing hydrogen storage: A computational study	26
Towards improved speed and accuracy of laser powder bed fusion simulations via multiscale spatial representations	26
Atomistic simulations of the face-centered-cubic-to-hexagonal-close-packed phase transformation in the equiatomic CoCrFeMnNi high entropy alloy under high compression	26
Electronic structures and magnetism of Zr-, Th-, and U-based metal-organic frameworks (MOFs) by density functional theory	26
Effectively improving the accuracy of PBE functional in calculating the solid band gap via machine learning	26
Quantum capacitance of supercapacitor electrodes based on germanene influenced by vacancy and co-doping: A first-principles study	26
TeaNet: Universal neural network interatomic potential inspired by iterative electronic relaxations	26
A comprehensive study on the mechanical properties and failure mechanisms of graphyne nanotubes (GNTs) in different phases	25
Design of Fe-based bulk metallic glasses for maximum amorphous diameter (Dmax) using machine learning models	25
Integrated 2D cellular automata-phase field modeling of solidification and microstructure evolution during additive manufacturing of Ti6Al4V	25
Determination of glass forming ability of bulk metallic glasses based on machine learning	25
Effects of carbon nanotubes functionalization on mechanical and tribological properties of nitrile rubber nanocomposites: Molecular dynamics simulations	25
A statistical approach for atomistic calculations of vacancy formation energy and chemical potentials in concentrated solid-solution alloys	25
Molecular dynamics simulation on the cyclic deformation of magnesium single crystals	25
A phase field model of crack propagation in anisotropic brittle materials with preferred fracture planes	25
Crystallization of amorphous GeTe simulated by neural network potential addressing medium-range order	25
Molecular reaction dynamics simulation of thermal decomposition for aluminiferous RDX composites	25
Rapid generation of optimal generalized Monkhorst-Pack grids	24
Solution combustion synthesis and Monte Carlo simulation of the formation of CuNi integrated nanoparticles	24
Effects of active elements on adhesion of the Al2O3/Fe interface: A first principles calculation	24
Multi defect detection and analysis of electron microscopy images with deep learning	24
A machine learning framework for the temporal evolution of microstructure during static recrystallization of polycrystalline materials simulated by cellular automaton	24
Graphene/Phosphorene nano-heterostructure as a potential anode material for (K/Na)-ion batteries: Insights from DFT and AIMD	24
Anisotropic analysis of fibrous and woven materials part 1: Estimation of local orientation	24
Bulk and monolayer As2S3 as promising thermoelectric material with high conversion performance	24
Investigation of LiMn1-xMxPO4 (M = Ni, Fe) as cathode materials for Li-ion batteries using density functional theory	24
Machine learning-enabled identification of new medium to high entropy alloys with solid solution phases	24
Enhancing property prediction and process optimization in building materials through machine learning: A review	24
Dislocation emission and propagation under a nano-indenter in a model high entropy alloy	24
Optimized and autonomous machine learning framework for characterizing pores, particles, grains and grain boundaries in microstructural images	24
Tailoring the structural properties and electronic structure of anatase, brookite and rutile phase TiO2 nanoparticles: DFTB calculations	24
Graph neural network predictions of metal organic framework CO	23
First-principles analysis of the grain boundary segregation of transition metal alloying elements in γFe	23
Accurate prediction of band gap of materials using stacking machine learning model	23
Learning phase selection and assemblages in High-Entropy Alloys through a stochastic ensemble-averaging model	23
Probing the structural and electronic properties of neutral and anionic strontium-doped magnesium clusters	23
Interface kinetics of rapid solidification of binary alloys by atomistic simulations: Application to Ti-Ni alloys	23
Multiscale simulation of powder-bed fusion processing of metallic alloys	23
BeMg9: A tower-like type doped magnesium clusters with high stability	23
Interaction potential function for the deformation analysis of potassium dihydrogen phosphate using molecular dynamics simulation	23
Prediction of amorphous forming ability based on artificial neural network and convolutional neural network	23
Two dimension transition metal boride Y2B2 as a promising anode in Li-ion and Na-ion batteries	23
Multilayer perceptron neural network-based QSAR models for the assessment and prediction of corrosion inhibition performances of ionic liquids	23
Optimized interatomic potential for atomistic simulation of Zr-Nb alloy	23
Large scale mobility calculations in PEDOT (Poly(3,4-ethylenedioxythiophene)): Backmapping the coarse-grained MARTINI morphology	23
Computational insights into the sorption mechanism of polycyclic aromatic hydrocarbons by carbon nanotube through density functional theory calculation and molecular dynamics simulation	22
A novel approach for studying crack propagation in polycrystalline graphene using machine learning algorithms	22
Modulating the properties of multifunctional semiconductors by means of morphology: Theory meets experiments	22
Intrinsic thermoelectric properties in biphenylene nanoribbons and effect of lattice defects	22
Effect of interface configuration on the mechanical properties and dislocation mechanisms in metal graphene composites	22
Effect of lattice distortion and nanovoids on the shock compression behavior of (Co-Cr-Cu-Fe-Ni) high entropy alloy	22
A new criterion for predicting the glass-forming ability of alloys based on machine learning	22
A systematic study of interatomic potentials for mechanical behaviours of Ti-Al alloys	22
Three-dimensional Phase-field simulation of γ″ precipitation kinetics in Inconel 625 during heat treatment	22
Multi-material model for the simulation of powder bed fusion additive manufacturing	22
Importance of structural deformation features in the prediction of hybrid perovskite bandgaps	22
Atomistic simulations on orientation dependent martensitic transformation during nanoindentation of NiTi shape-memory alloys	22
Deep learning object detection in materials science: Current state and future directions	22
Deep learning model for predicting phase diagrams of block copolymers	21
Atomic column heights detection in metallic nanoparticles using deep convolutional learning	21
Automated ReaxFF parametrization using machine learning	21
Efficiency in identification of internal structure in simulated monoatomic clusters: Comparison between common neighbor analysis and coordination polyhedron method	21
DFT-based study of the bulk tin mixed-halide CsSnI3-Br perovskite	21
A new interatomic potential describing Fe-H and H-H interactions in bcc iron	21
An efficient optimization based microstructure reconstruction approach with multiple loss functions	21
Designing anisotropic microstructures with spectral density function	21
Kinetic Monte Carlo simulation framework for chemical short-range order formation kinetics in a multi-principal-element alloy	21
Exploring Janus MoSSe monolayer as a workable media for SOF6 decompositions sensing based on DFT calculations	21
Modeling high-temperature mechanical properties of austenitic stainless steels by neural networks	21
Atomic simulation of crystal orientation effect on coating surface generation mechanisms in cold spray	21
Inverse design of composite metal oxide optical materials based on deep transfer learning and global optimization	21
Engineered defects to modulate the phonon thermal conductivity of Silicene: A nonequilibrium molecular dynamics study	21
Calphad coupled phase-field model with mechano-chemical contributions and its application to rafting of γ’ in CMSX-4	21
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	21
Phase stability and mechanical properties of carbide solid solutions with 2–5 principal metals	21
Spatiotemporal variations of residual stresses during multi-track and multi-layer deposition for laser powder bed fusion of Ti-6Al-4V	21

Probabilistic modeling of surface effects in nano-reinforced materials	20
Two-dimensional discrete breathers in fcc metals	20
A novel two-dimensional sp-sp2-sp3 hybridized carbon nanostructure with a negative in-plane Poisson ratio and high electron mobility	20
aflow.org: A web ecosystem of databases, software and tools	20
An anisotropic Voronoi algorithm for generating polycrystalline microstructures with preferred growth directions	20
The interstitial diffusion behaviors and mechanisms of boron in α-Ti and β-Ti: A first-principles calculation	20
Molecular dynamics simulation and experimental investigation of structural transformation and graphitization in diamond during friction	20
Molecular dynamics study of sintering of Al nanoparticles with/without organic coatings	20
Phase-field theory based finite element simulation on thermo-mechanical cyclic deformation of polycrystalline super-elastic NiTi shape memory alloy	20
Electrodeposition of lithium metal on lithium anode surface, a simulation study by: Kinetic Monte Carlo-embedded atom method	20
Advanced modeling of materials with PAOFLOW 2.0: New features and software design	20
First-principles study of tensile and shear strength of an Fe2Al5//Fe interface	20
Adsorption behavior of metal-organic frameworks: From single simulation, high-throughput computational screening to machine learning	20
Electronic, optical, and thermoelectric properties of sodium pnictogen chalcogenides: A first principles study	20
Negative Poisson’s ratio from pentagons: A new auxetic structure combining three different auxetic mechanisms	20
Effect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al addition	20
An atomistic simulation study investigating the effect of varying network structure and polarity in a moisture contaminated epoxy network	20
Phase-field lattice Boltzmann method with two-relaxation-time model for dendrite growth of a binary alloy with melt convection	19
Effect of grain structure and strain rate on dynamic recrystallization and deformation behavior: A phase field-crystal plasticity model	19
Structural and mechanical behaviors of Mg-Al metallic glasses investigated by molecular dynamics simulations	19
Exploring thermoelectric properties and stability of half-Heusler PtXSn (X = Zr, Hf) semiconductors: A first principle investigation	19
Molecular scale insight of pore morphology relation with mechanical properties of amorphous silica using ReaxFF	19
First-principles study of tensile and shear strength of Fe-Al andα-AlFeSi in	19
Enthalpy stabilization of superconductivity in an alloying S-P-H system: First-principles cluster expansion study under high pressure	19
A novel method of determining interatomic potential for Al and Al-Li alloys and studying strength of Al-Al3Li interphase using evolutionary algorithms	19
Application of back propagation neural network to the modeling of slump and compressive strength of composite geopolymers	19
A new numerical framework for the full field modeling of dynamic recrystallization in a CPFEM context	19
Molecular dynamics simulations of spontaneous and seeded nucleation and theoretical calculations for zinc selenide	19
Molecular dynamics study of the thermodynamic and kinetic properties of the solid-liquid interface in FeMn	19
Effects of pre-strain on the nanoindentation behaviors of metallic glass studied by molecular dynamics simulations	19
Effect of loading path on grain misorientation and geometrically necessary dislocation density in polycrystalline aluminum under reciprocating shear	19
Microscale diffusion-mechanics model for a polymer-based solid-state battery cathode	19
Machine learning of octahedral tilting in oxide perovskites by symbolic classification with compressed sensing	19
Polymer informatics: Expert-in-the-loop in QSPR modeling of refractive index	18
A fully automated approach to calculate the melting temperature of elemental crystals	18
Discovery of direct band gap perovskites for light harvesting by using machine learning	18
Intrinsic charge carrier mobility of 2D semiconductors	18
Extraction of material properties through multi-fidelity deep learning from molecular dynamics simulation	18
Molecular dynamics study of the mechanical behaviour of ultrathin polymer–metal multilayers under extreme dynamic conditions	18
The AFLOW Library of Crystallographic Prototypes: Part 3	18
Mesoscopic-scale numerical investigation including the influence of scanning strategy on selective laser melting process	18
Molecular dynamics simulations of single-layer and rotated double-layer graphene sheets under a high velocity impact by fullerene	18
Study on hydrogen-affected interaction between dislocation and grain boundary by MD simulation	18
Molecular dynamics simulations of radiation damage generation and dislocation loop evolution in Ni and binary Ni-based alloys	18
Lattice thermal conductivity of half-Heuslers with density functional theory and machine learning: Enhancing predictivity by active sampling with principal component analysis	18
Extensible Structure-Informed Prediction of Formation Energy with improved accuracy and usability employing neural networks	18
Role of pore chemistry and topology in the heavy metal sorption by zeolites: From molecular simulation to machine learning	18
Nanovoid induced martensitic growth under uniaxial stress: Effect of misfit strain, temperature and nanovoid size on PT threshold stress and nanostructure in NiAl	18
Layer thickness effects on the strengthening and toughening mechanisms in metallic glass-graphene nanolaminates	18
Effect of abrasive particle shape on the development of silicon substrate during nano-grinding	18
Magnetic and thermodynamic properties of monolayer graphdiyne-like	18
A virtual sample generation algorithm supporting machine learning with a small-sample dataset: A case study for rubber materials	18
β''	18
Computational characterization of thermal and mechanical properties of single and bilayer germanene nanoribbon	18
A first-principle study of FeB6 monolayer as a potential anode material for Li-ion and Na-ion batteries	18
Machine Learning based prediction of noncentrosymmetric crystal materials	18
Efficient calculation of the ECO driving force for atomistic simulations of grain boundary motion	17
Hydrostatic pressure-tuning of thermoelectric properties of CsSnI3 perovskite by first-principles calculations	17
Studies on the regularity of perovskite formation via machine learning	17
Vacancy formation energy and its connection with bonding environment in solid: A high-throughput calculation and machine learning study	17
Atomistic investigation on the mechanical properties and failure behavior of zinc-blende cadmium selenide (CdSe) nanowire	17
Machine learning potentials for tobermorite minerals	17
Machine learning in thermoelectric materials identification: Feature selection and analysis	17
A tool to predict the evolution of phase and Young’s modulus in high entropy alloys using artificial neural network	17
Consistent element-free Galerkin method for three-dimensional crack propagation based on a phase-field model	17
Effects of vertical strain and electric field on the electronic properties and interface contact of graphene/InP vdW heterostructure	17
Reconstructing random heterogeneous media through differentiable optimization	17
TiN inducing ferrite nucleation based on the bcc-Fe/TiN interfaces formation at atomic scale by first-principles calculation	17
Machine learning approach to automated analysis of atomic configuration of molecular dynamics simulation	17
Simulation of dendritic remelting and fragmentation using coupled cellular automaton and Eulerian multiphase model	16
Molecular insight into iron corrosion induced by chloride and sulphate	16
CO2 reduction mechanism on the Nb2CO2 MXene surface: Effect of nonmetal and metal modification	16
First principles studies of oxygen adsorption on the γ-U (1 1 0) surface and influences of Mo doping	16
Effects of temperature and grain size on the mechanical properties of polycrystalline quartz	16
Machine-learning-based surrogate modeling of microstructure evolution using phase-field	16
Application of Monte Carlo techniques to grain boundary structure optimization in silicon and silicon-carbide	16
Computational screening of zeolite templated carbons for hydrogen storage	16
Understanding defect structures in nanoscale metal additive manufacturing via molecular dynamics	16
Understanding the plasticity contributions during laser-shock loading and spall failure of Cu microstructures at the atomic scales	16
Modeling stress-strain curves with neural networks: a scalable alternative to the return mapping algorithm	16
Exploring the real ground-state structures of W3Si silicides from first-principles calculations	16
Effects of interatomic potential on fracture behaviour in single- and bicrystalline tungsten	16
Understanding the mechanical and viscoelastic properties of graphene reinforced polycarbonate nanocomposites using coarse-grained molecular dynamics simulations	16
Effects of flaw shape and size on fracture toughness and destructive mechanism inside Ni15Al70Co15 metallic glass	16
aflow++: A C++ framework for autonomous materials design	16
Composition based crystal materials symmetry prediction using machine learning with enhanced descriptors	16
Comparison of oxygen vacancy and interstitial oxygen in KDP and ADP crystals from density functional theory calculations	16
Numerical simulation for optimization of an ultra-thin n-type WS2/p-type c-Si heterojunction solar cells	16
Graph representational learning for bandgap prediction in varied perovskite crystals	16
Simulation study of helium bubble coalescence in tungsten at various temperatures relevant to fusion conditions	16
A theoretical scenario for the mechanical failure of boron carbide nanotubes	16
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)	16
Study of the anisotropic permeability of proton exchange membrane fuel cell gas diffusion layer by lattice Boltzmann method	16
Phase-field modeling of grain growth in presence of grain boundary diffusion and segregation in ceramic matrix mini-composites	16
Biased screening for multi-component materials with Structures of Alloy Generation And Recognition (SAGAR)	16