Computational Materials Science

Article	Citations
Three-dimensional convolutional neural network (3D-CNN) for heterogeneous material homogenization	141
A steel property optimization model based on the XGBoost algorithm and improved PSO	110
Polymer design using genetic algorithm and machine learning	103
Using machine learning and feature engineering to characterize limited material datasets of high-entropy alloys	100
Machine learning in materials science: From explainable predictions to autonomous design	99
Assessment and optimization of the fast inertial relaxation engine (fire) for energy minimization in atomistic simulations and its implementation in lammps	88
Simulating the radiation shielding properties of TeO2–Na2O–TiO glass system using PHITS Monte Carlo code	87
ALKEMIE: An intelligent computational platform for accelerating materials discovery and design	85
Predicting microstructure-dependent mechanical properties in additively manufactured metals with machine- and deep-learning methods	85
Yttrium barium copper oxide superconducting transition temperature modeling through gaussian process regression	82
Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows	63
Machine learning-based prediction of phases in high-entropy alloys	57
Can machine learning find extraordinary materials?	56
TransOpt. A code to solve electrical transport properties of semiconductors in constant electron–phonon coupling approximation	53
An artificial neural network modeling approach for short and long fatigue crack propagation	49
Finite element simulation of the compressive response of additively manufactured lattice structures with large diameters	48
Screening stable and metastable ABO3 perovskites using machine learning and the materials project	48
Five carbon allotropes from Squaroglitter structures	48
Improving phase prediction accuracy for high entropy alloys with Machine learning	46
Slice-to-voxel stochastic reconstructions on porous media with hybrid deep generative model	46
Molecular dynamics simulation and DFT calculation of “green” scale and corrosion inhibitor	45
Structure effect on intrinsic piezoelectricity in septuple-atomic-layer 42
AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows	40
The Materials Simulation Toolkit for Machine learning (MAST-ML): An automated open source toolkit to accelerate data-driven materials research	40
Machine learning and materials informatics approaches in the analysis of physical properties of carbon nanotubes: A review	40

Monte Carlo simulation of order-disorder transition in refractory high entropy alloys: A data-driven approach	40
Mesoscopic-scale simulation of pore evolution during laser powder bed fusion process	39
Remarkably enhanced Curie temperature in monolayer CrI3 by hydrogen and oxygen adsorption: A first-principles calculations	39
Machine learning-based accelerated property prediction of two-phase materials using microstructural descriptors and finite element analysis	39
Shock waves in graphene and boron nitride	38
Adaptive characterization of microstructure dataset using a two stage machine learning approach	37
Two-dimensional large-scale phase-field lattice Boltzmann simulation of polycrystalline equiaxed solidification with motion of a massive number of dendrites	37
Machine learning elastic constants of multi-component alloys	36
Effects of magnesium dopants on grain boundary migration in aluminum-magnesium alloys	35
Pile-up and heat effect on the mechanical response of SiGe on Si(0 0 1) substrate during nanoscratching and nanoindentation using molecular dynamics	35
Molecular dynamics simulation of deformation mechanism of CoCrNi medium entropy alloy during nanoscratching	34
Generalized stacking fault energies and Peierls stresses in refractory body-centered cubic metals from machine learning-based interatomic potentials	34
Accelerated discovery of single-phase refractory high entropy alloys assisted by machine learning	34
Numerical analysis of non-spherical particle effect on molten pool dynamics in laser-powder bed fusion additive manufacturing	34
Discovery of novel quaternary bulk metallic glasses using a developed correlation-based neural network approach	34
Atomic Simulation Recipes: A Python framework and library for automated workflows	34
Controlling the solidification process parameters of direct energy deposition additive manufacturing considering laser and powder properties	34
Thermal conductivity of monolayer hexagonal boron nitride: From defective to amorphous	34
Effects of high entropy and twin boundary on the nanoindentation of CoCrNiFeMn high-entropy alloy: A molecular dynamics study	33
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	33
Phase-field-lattice Boltzmann simulation of dendrite motion using an immersed boundary method	33
Transfer learning for materials informatics using crystal graph convolutional neural network	33
Modified embedded-atom method interatomic potentials for Al-Cu, Al-Fe and Al-Ni binary alloys: From room temperature to melting point	33
Three-dimensional phase field sintering simulations accounting for the rigid-body motion of individual grains	32
A physics-informed machine learning method for predicting grain structure characteristics in directed energy deposition	32
Rapid discovery of narrow bandgap oxide double perovskites using machine learning	32
Hardness prediction of high entropy alloys with machine learning and material descriptors selection by improved genetic algorithm	31
Mesoscopic study of thermal behavior, fluid dynamics and surface morphology during selective laser melting of Ti-based composites	31
Effect of ion implantation on material removal mechanism of 6H-SiC in nano-cutting: A molecular dynamics study	31
A review on two-dimensional (2D) magnetic materials and their potential applications in spintronics and spin-caloritronic	31
Computational homogenization of sheet molding compound composites based on high fidelity representative volume elements	30
Modeling thermoset polymers using an improved molecular dynamics crosslinking methodology	30
Crystal structure classification in ABO3 perovskites via machine learning	30
Phase-field simulation of Li dendrites with multiple parameters influence	30
A DFT accurate machine learning description of molten ZnCl2 and its mixtures: 1. Potential development and properties prediction of molten ZnCl2	29
Large-scale phase-field study of anisotropic grain growth: Effects of misorientation-dependent grain boundary energy and mobility	29
Modeling and simulation of dynamic recrystallization in super austenitic stainless steel employing combined cellular automaton, artificial neural network and finite element method	29
Interfacial characteristics between flattened CNT stacks and polyimides: A molecular dynamics study	29
A review of computational studies of bottlebrush polymers	29
Mechanical removal of SiC by multi-abrasive particles in fixed abrasive polishing using molecular dynamics simulation	29
Probing a novel heat source model and adaptive remeshing technique to simulate laser powder bed fusion with experimental validation	29
A review on the application of lattice Boltzmann method for melting and solidification problems	29
Energy absorption mechanisms of nanoscopic multilayer structures under ballistic impact loading	28
Structural, electronic and optical properties of lead-free antimony-copper based hybrid double perovskites for photovoltaics and optoelectronics by first principles calculations	28
Predictive descriptors in machine learning and data-enabled explorations of high-entropy alloys	28
Multi-scale process simulation for additive manufacturing through particle filled vat photopolymerization	27
Anisotropic analysis of fibrous and woven materials part 2: Computation of effective conductivity	27
Molecular dynamics study of fatigue mechanical properties and microstructural evolution of Ni-based single crystal superalloys under cyclic loading	27
Spherically localized discrete breathers in bcc metals V and Nb	27
Molecular dynamics simulation of polyamide-based materials – A review	27

Low-temperature thermoelectric behavior and impressive optoelectronic properties of two-dimensional XI2 (X = Sn, Si): A first principle study	27
Phase-field modeling of crack propagation in polycrystalline materials	27
Investigation of the mechanical properties and fracture mechanisms of graphene/WSe2 vertical heterostructure: A molecular dynamics study	27
Application of deep learning to inverse design of phase separation structure in polymer alloy	27
Machine learning prediction of glass-forming ability in bulk metallic glasses	27
A deep learning based automatic defect analysis framework for In-situ TEM ion irradiations	26
Machine learning and symbolic regression investigation on stability of MXene materials	26
Crystal plasticity simulation of the macroscale and microscale stress–strain relations of additively manufactured AlSi10Mg alloy	26
Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems	26
Determination of glass forming ability of bulk metallic glasses based on machine learning	25
Design of Fe-based bulk metallic glasses for maximum amorphous diameter (Dmax) using machine learning models	25
Electronic structures and magnetism of Zr-, Th-, and U-based metal-organic frameworks (MOFs) by density functional theory	25
A phase field model of crack propagation in anisotropic brittle materials with preferred fracture planes	25
Numerical investigation of the mechanical properties of a novel hybrid polymer composite reinforced with graphene and MXene nanosheets	25
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	25
Effect of alloying elements on hydrogen enhanced decohesion in bcc iron	24
Quantum capacitance of supercapacitor electrodes based on germanene influenced by vacancy and co-doping: A first-principles study	24
Anisotropic analysis of fibrous and woven materials part 1: Estimation of local orientation	24
Molecular reaction dynamics simulation of thermal decomposition for aluminiferous RDX composites	24
A machine learning framework for the temporal evolution of microstructure during static recrystallization of polycrystalline materials simulated by cellular automaton	24
Atomistic simulations of the face-centered-cubic-to-hexagonal-close-packed phase transformation in the equiatomic CoCrFeMnNi high entropy alloy under high compression	24
A universal framework for metropolis Monte Carlo simulation of magnetic Curie temperature	24
Catalytic materials and chemistry development using a synergistic combination of machine learning and ab initio methods	24
Numerical modelling of surface morphology in selective laser melting	24
Crystallization of amorphous GeTe simulated by neural network potential addressing medium-range order	24
Solution combustion synthesis and Monte Carlo simulation of the formation of CuNi integrated nanoparticles	24
Li-doped fullerene pillared graphene nanocomposites for enhancing hydrogen storage: A computational study	24
Integrated 2D cellular automata-phase field modeling of solidification and microstructure evolution during additive manufacturing of Ti6Al4V	24
Effects of carbon nanotubes functionalization on mechanical and tribological properties of nitrile rubber nanocomposites: Molecular dynamics simulations	23
Dislocation emission and propagation under a nano-indenter in a model high entropy alloy	23
Bulk and monolayer As2S3 as promising thermoelectric material with high conversion performance	23
Multi defect detection and analysis of electron microscopy images with deep learning	23
A comprehensive study on the mechanical properties and failure mechanisms of graphyne nanotubes (GNTs) in different phases	23
A theoretical calculation of stacking fault energy of Ni alloys: The effects of temperature and composition	23
Effects of active elements on adhesion of the Al2O3/Fe interface: A first principles calculation	23
Large scale mobility calculations in PEDOT (Poly(3,4-ethylenedioxythiophene)): Backmapping the coarse-grained MARTINI morphology	23
Interface kinetics of rapid solidification of binary alloys by atomistic simulations: Application to Ti-Ni alloys	23
Elastic dipole tensors and relaxation volumes of point defects in concentrated random magnetic Fe-Cr alloys	23
Interaction potential function for the deformation analysis of potassium dihydrogen phosphate using molecular dynamics simulation	23
A statistical approach for atomistic calculations of vacancy formation energy and chemical potentials in concentrated solid-solution alloys	23
Machine learning-enabled identification of new medium to high entropy alloys with solid solution phases	23
Graphene/Phosphorene nano-heterostructure as a potential anode material for (K/Na)-ion batteries: Insights from DFT and AIMD	22
Effectively improving the accuracy of PBE functional in calculating the solid band gap via machine learning	22
Investigation of LiMn1-xMxPO4 (M = Ni, Fe) as cathode materials for Li-ion batteries using density functional theory	22
Effect of interface configuration on the mechanical properties and dislocation mechanisms in metal graphene composites	22
First-principles study of Ni/Ni3Al interface doped with Re, Ta and W	22
A new criterion for predicting the glass-forming ability of alloys based on machine learning	22
Molecular dynamics simulation on the cyclic deformation of magnesium single crystals	22
Optimized and autonomous machine learning framework for characterizing pores, particles, grains and grain boundaries in microstructural images	22
Rapid generation of optimal generalized Monkhorst-Pack grids	22
Towards improved speed and accuracy of laser powder bed fusion simulations via multiscale spatial representations	22
BeMg9: A tower-like type doped magnesium clusters with high stability	22
Tailoring the structural properties and electronic structure of anatase, brookite and rutile phase TiO2 nanoparticles: DFTB calculations	22
First-principle study of the solubility and diffusion of oxygen and boron in γ	21
Accurate prediction of band gap of materials using stacking machine learning model	21
Exploring Janus MoSSe monolayer as a workable media for SOF6 decompositions sensing based on DFT calculations	21
An efficient optimization based microstructure reconstruction approach with multiple loss functions	21
Probing the structural and electronic properties of neutral and anionic strontium-doped magnesium clusters	21
Effect of lattice distortion and nanovoids on the shock compression behavior of (Co-Cr-Cu-Fe-Ni) high entropy alloy	21
Importance of structural deformation features in the prediction of hybrid perovskite bandgaps	21
Spatiotemporal variations of residual stresses during multi-track and multi-layer deposition for laser powder bed fusion of Ti-6Al-4V	21
Learning phase selection and assemblages in High-Entropy Alloys through a stochastic ensemble-averaging model	21
Engineered defects to modulate the phonon thermal conductivity of Silicene: A nonequilibrium molecular dynamics study	21
Two dimension transition metal boride Y2B2 as a promising anode in Li-ion and Na-ion batteries	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
Deep learning model for predicting phase diagrams of block copolymers	21
Prediction of amorphous forming ability based on artificial neural network and convolutional neural network	21
Phase field modeling of crack propagation in shape memory ceramics – Application to zirconia	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
Impact of vacancy defects on optoelectronic and magnetic properties of Mn-doped ZnSe	20
Atomistic simulations on orientation dependent martensitic transformation during nanoindentation of NiTi shape-memory alloys	20
TeaNet: Universal neural network interatomic potential inspired by iterative electronic relaxations	20
Designing anisotropic microstructures with spectral density function	20
Computational insights into the sorption mechanism of polycyclic aromatic hydrocarbons by carbon nanotube through density functional theory calculation and molecular dynamics simulation	20
Efficiency in identification of internal structure in simulated monoatomic clusters: Comparison between common neighbor analysis and coordination polyhedron method	20
A new interatomic potential describing Fe-H and H-H interactions in bcc iron	20
Advanced modeling of materials with PAOFLOW 2.0: New features and software design	20
Atomic column heights detection in metallic nanoparticles using deep convolutional learning	20
Electronic and magnetic properties of group-V TMDs monolayers with defects: A first-principles study	20

Kinetic Monte Carlo simulation framework for chemical short-range order formation kinetics in a multi-principal-element alloy	20
Multiscale simulation of powder-bed fusion processing of metallic alloys	20
Phase stability and mechanical properties of carbide solid solutions with 2–5 principal metals	20
Modeling high-temperature mechanical properties of austenitic stainless steels by neural networks	20
A systematic study of interatomic potentials for mechanical behaviours of Ti-Al alloys	20
Modulating the properties of multifunctional semiconductors by means of morphology: Theory meets experiments	19
Calphad coupled phase-field model with mechano-chemical contributions and its application to rafting of γ’ in CMSX-4	19
Optimized interatomic potential for atomistic simulation of Zr-Nb alloy	19
Molecular dynamics study of the thermodynamic and kinetic properties of the solid-liquid interface in FeMn	19
Molecular dynamics simulations of spontaneous and seeded nucleation and theoretical calculations for zinc selenide	19
Multiple CO2 capture in pristine and Sr-decorated graphyne: A DFT-D3 and AIMD study	19
Three-dimensional Phase-field simulation of γ″ precipitation kinetics in Inconel 625 during heat treatment	19
Structural and mechanical behaviors of Mg-Al metallic glasses investigated by molecular dynamics simulations	19
Inverse design of composite metal oxide optical materials based on deep transfer learning and global optimization	19
Microscale diffusion-mechanics model for a polymer-based solid-state battery cathode	19
A novel two-dimensional sp-sp2-sp3 hybridized carbon nanostructure with a negative in-plane Poisson ratio and high electron mobility	19
Machine learning of octahedral tilting in oxide perovskites by symbolic classification with compressed sensing	19
Molecular dynamics simulation and experimental investigation of structural transformation and graphitization in diamond during friction	19
An anisotropic Voronoi algorithm for generating polycrystalline microstructures with preferred growth directions	19
Probabilistic modeling of surface effects in nano-reinforced materials	19
The charge transfer of intercalated Li atoms around islands on Li-halide (F, Br, Cl) surface of SEIs: A first principles calculation	19
Enhancing property prediction and process optimization in building materials through machine learning: A review	19
Enthalpy stabilization of superconductivity in an alloying S-P-H system: First-principles cluster expansion study under high pressure	19
Accelerating the development of multi-component Cu-Al-based shape memory alloys with high elastocaloric property by machine learning	19
First-principles study of tensile and shear strength of an Fe2Al5//Fe interface	19
DFT-based study of the bulk tin mixed-halide CsSnI3-Br perovskite	19
Electrodeposition of lithium metal on lithium anode surface, a simulation study by: Kinetic Monte Carlo-embedded atom method	19
Two-dimensional discrete breathers in fcc metals	19
An atomistic simulation study investigating the effect of varying network structure and polarity in a moisture contaminated epoxy network	19
Automated ReaxFF parametrization using machine learning	19
The interstitial diffusion behaviors and mechanisms of boron in α-Ti and β-Ti: A first-principles calculation	19
First-principles analysis of the grain boundary segregation of transition metal alloying elements in γFe	19
Deep learning object detection in materials science: Current state and future directions	19
A novel approach for studying crack propagation in polycrystalline graphene using machine learning algorithms	19
A numerical-homogenization based phase-field fracture modeling of linear elastic heterogeneous porous media	18
Effects of pre-strain on the nanoindentation behaviors of metallic glass studied by molecular dynamics simulations	18
First-principles study of tensile and shear strength of Fe-Al andα-AlFeSi in	18
Molecular dynamics simulations of radiation damage generation and dislocation loop evolution in Ni and binary Ni-based alloys	18
Extraction of material properties through multi-fidelity deep learning from molecular dynamics simulation	18
Effect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al addition	18
Role of pore chemistry and topology in the heavy metal sorption by zeolites: From molecular simulation to machine learning	18
Mesoscopic-scale numerical investigation including the influence of scanning strategy on selective laser melting process	18
Elastic constants of pure body-centered cubic Mg in nanolaminates	18
Multilayer perceptron neural network-based QSAR models for the assessment and prediction of corrosion inhibition performances of ionic liquids	18
Multi-material model for the simulation of powder bed fusion additive manufacturing	18
β''	18
A new numerical framework for the full field modeling of dynamic recrystallization in a CPFEM context	18
Molecular dynamics study of the mechanical behaviour of ultrathin polymer–metal multilayers under extreme dynamic conditions	18
Layer thickness effects on the strengthening and toughening mechanisms in metallic glass-graphene nanolaminates	18
Graph neural network predictions of metal organic framework CO	18
Effect of abrasive particle shape on the development of silicon substrate during nano-grinding	18
Effect of loading path on grain misorientation and geometrically necessary dislocation density in polycrystalline aluminum under reciprocating shear	18
Molecular dynamics study of sintering of Al nanoparticles with/without organic coatings	18
Thermal resistance analysis of hybrid graphene-boron nitride nanosheets: The effect of geometry, temperature, size, strain and structural defects	18
Atomic simulation of crystal orientation effect on coating surface generation mechanisms in cold spray	18
Machine learning approach to automated analysis of atomic configuration of molecular dynamics simulation	17
Study on hydrogen-affected interaction between dislocation and grain boundary by MD simulation	17
Lattice thermal conductivity of half-Heuslers with density functional theory and machine learning: Enhancing predictivity by active sampling with principal component analysis	17
Negative Poisson’s ratio from pentagons: A new auxetic structure combining three different auxetic mechanisms	17
Nanovoid induced martensitic growth under uniaxial stress: Effect of misfit strain, temperature and nanovoid size on PT threshold stress and nanostructure in NiAl	17
Vacancy formation energy and its connection with bonding environment in solid: A high-throughput calculation and machine learning study	17
Effects of Si concentration on electronic structure and optical gap of Si-doped β-Ga2O3	17
Molecular dynamics simulations of single-layer and rotated double-layer graphene sheets under a high velocity impact by fullerene	17
Application of back propagation neural network to the modeling of slump and compressive strength of composite geopolymers	17
Extensible Structure-Informed Prediction of Formation Energy with improved accuracy and usability employing neural networks	17
Machine Learning based prediction of noncentrosymmetric crystal materials	17
Phase-field lattice Boltzmann method with two-relaxation-time model for dendrite growth of a binary alloy with melt convection	17
A novel method of determining interatomic potential for Al and Al-Li alloys and studying strength of Al-Al3Li interphase using evolutionary algorithms	17
Ab-initio study of atomic structure and mechanical behaviour of Al/	17
A fully automated approach to calculate the melting temperature of elemental crystals	17
Machine learning models for the prediction of energy, forces, and stresses for Platinum	17
First-principles investigation of interfacial stability, mechanical behavior and failure mechanism of β-SiC(1 1 1)/Al(1 1 1) interfaces	17
Polymer informatics: Expert-in-the-loop in QSPR modeling of refractive index	17
Theoretical investigation of optoelectronic and magnetic properties of Co-doped ZnS and (Al, Co) co-doped ZnS	16
CO2 reduction mechanism on the Nb2CO2 MXene surface: Effect of nonmetal and metal modification	16
Atomistic investigation on the mechanical properties and failure behavior of zinc-blende cadmium selenide (CdSe) nanowire	16
Phase-field theory based finite element simulation on thermo-mechanical cyclic deformation of polycrystalline super-elastic NiTi shape memory alloy	16
Intrinsic charge carrier mobility of 2D semiconductors	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
Studies on the regularity of perovskite formation via machine learning	16
Exploring the real ground-state structures of W3Si silicides from first-principles calculations	16
Consistent element-free Galerkin method for three-dimensional crack propagation based on a phase-field model	16
Effects of interatomic potential on fracture behaviour in single- and bicrystalline tungsten	16
A theoretical scenario for the mechanical failure of boron carbide nanotubes	16
Two-dimensional porphyrin sheet as an electric and optical sensor material for pH detection: A DFT study	16
Exploring thermoelectric properties and stability of half-Heusler PtXSn (X = Zr, Hf) semiconductors: A first principle investigation	16
Reconstructing random heterogeneous media through differentiable optimization	16
Graph representational learning for bandgap prediction in varied perovskite crystals	16
Discovery of direct band gap perovskites for light harvesting by using machine learning	16
First principles studies of oxygen adsorption on the γ-U (1 1 0) surface and influences of Mo doping	16
Effects of vertical strain and electric field on the electronic properties and interface contact of graphene/InP vdW heterostructure	16
Hydrostatic pressure-tuning of thermoelectric properties of CsSnI3 perovskite by first-principles calculations	16
Computational characterization of thermal and mechanical properties of single and bilayer germanene nanoribbon	16
Intrinsic thermoelectric properties in biphenylene nanoribbons and effect of lattice defects	16