Element-specific descriptors to predict the stability of binary nanoalloys

2025-1-1

Evaluating the role of agglomerated carbon nanotubes in the effective properties of polymer nanocomposites: An efficient micromechanics-based finite element framework

2025-1-1

Computational homogenization of a physically-based crystal plasticity law for irradiated bainitic steels

2025-1-1

Electronic and optical properties of monolayer magnesium diboride under biaxial strain

2025-1-1

High-performance alkali metal ion battery anodes: A graphene-like ZnO/Ti2CS2 heterostructure study via first-principles

2025-1-1

In-depth study of the production and accumulation of defects during prolonged irradiation of nano-crystalline Ni and FeCoCrNi high-entropy alloy through MD simulation

2025-1-1

Predicting battery applications for complex materials based on chemical composition and machine learning

2025-1-1

Electronic properties of InSe/CNT heterojunctions with the modulation of electric field and vacancy defects

2025-1-1

Edge- and vertex-originated differences between nanoparticles and nanovoids: A density functional theory study of face-centered-cubic Al

2025-1-1

Magnetic characteristics and magnetocaloric effect of polyphenylene dendrimer bilayers: RKKY exchange interactions with a variety of non-magnetic layers

2025-1-1

Electrical conductivity of graphene/copper composites at lattice scale

2024-10-1

Kinetics of hydrogen transport through orthorhombic InVO4, a theoretical study

2024-10-1

Computational approach to modeling electronic properties of titanium oxynitride systems

2024-10-1

Theoretical exploration of AlB2 monolayer with high energy storage properties in the field of ion battery materials

2024-10-1

Liquid thermophysical properties of Ag-Si alloy based on deep learning potential

2024-10-1

Multi-phase-field modeling of the dissolution behavior of stoichiometric particles on experimentally relevant length scales

2024-10-1

Cellular automata-lattice Boltzmann model for polycrystalline solidification with motion of numerous dendrites

2024-10-1

Bayesian inverse inference of material properties from microstructure images

2024-10-1

A DFT investigation of Ti-substituted <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si57.svg" display="inline" id="d1e1952"><mml:msub><mml:mrow><mml:mi mathvariant="normal">CaZrS</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> for tailored photovoltaic properties

2024-10-1

Predicting the adsorption configurations of water clusters on –COOH and –OH using DFT calculations

2024-10-1

Pt3Zr alloy as a protective coating against oxidation and hydrogen attack on Zr-based components in nuclear reactors

2024-10-1

Factors influencing the stability of Pt-based ORR electrocatalysts in HT-PEMFCs: A theoretical investigation

2024-10-1

Effect of residual stress on mechanical properties of Triply periodic minimal surface lattice structures in Additive manufacturing

2024-10-1

Fitting to magnetic forces improves the reliability of magnetic Moment Tensor Potentials

2024-10-1

A comparative first-principles study on the physical properties of Gd2Zr2O7 weberite and pyrochlore

2024-10-1

Study of native point defects in Al0.5Ga0.5N by first principles calculations

2024-10-1

Stable novel silicon allotropes in space group P2/m with various band gap structures by high-throughput screening

2024-10-1

Interfacial thermal conductance in 2D WS2/MoSe2 and MoS2/MoSe2 lateral heterostructures

2024-10-1

Extensive study of droplet dynamics with end-grafted polymer chains in Pickering emulsions: Molecular Dynamics simulation and a generic model derived from the generalized Langevin equation

2024-10-1

The effects of refractory elements on the properties of quaternary high entropy carbides—A first-principles and experiment study

2024-10-1

Developing a predictive model for the maximum power conversion efficiency of inorganic perovskites: A combined approach using density functional theory and machine learning

2024-10-1

First principles study of perfluoroalkyl substance adsorption in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si7.svg" display="inline" id="d1e501"><mml:mi>M</mml:mi></mml:math>-MOF-74 metal organic frameworks

2024-10-1

Editorial Board

2024-10-1

Molecular dynamics simulations of neutron induced collision cascades in Zr — Statistical modelling of irradiation damage and potential applications

2024-10-1

First-principles analysis of improved thermodynamic stability and mechanical properties in pseudo-binary Y<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si117.svg" display="inline" id="d1e1074"><mml:msub><mml:mrow/><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:math>V<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si118.svg" display="inline" id="d1e1086"><mml:msub><mml:mrow/><mml:mrow><mml:mi>x</mml:mi></mml:mrow></…

2024-10-1

High-precision corrosion degree nondestructive segmentation method with virtual and real synthetic data labeled by unsupervised learning

2024-10-1

Giant tunnel magnetoresistance in in-plane magnetic tunnel junctions based on the heterointerface-induced half-metallic 2H-VS<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si60.svg" display="inline" id="d1e727"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>

2024-10-1

Effects of spatial microstructure characteristics on mechanical properties of dual phase steel by inverse analysis and machine learning approach

2024-10-1

Shock-induced phase transition and damage in nano-polycrystalline graphite affected by grain boundaries

2024-10-1

First-Principles study of hydrogen solubility and embrittlement of Cr23C6 in nickel-based alloys

2024-10-1

Electronic structure and theoretical exfoliation of non-van der Waals carbonates into low-dimensional materials: A case of Y2(CO3)3

2024-10-1

Anisotropic power diagrams for polycrystal modelling: Efficient generation of curved grains via optimal transport

2024-10-1

Effect of very slow O diffusion at high temperature on very fast H diffusion in the hydride ion conductor LaH2.75O0.125

2024-9-17

Equivariance is essential, local representation is a need: A comprehensive and critical study of machine learning potentials for tobermorite phases

2024-9-17

Effects of radiation and temperature on displacement cascades in 4H-SiC: A molecular dynamic study

2024-9-15

A Finite Difference informed Random Walk solver for simulating radiation defect evolution in polycrystalline structures with strongly inhomogeneous diffusivity

2024-9-15

Revealing the adhesion strength, fracture mechanism and stability of semi-coherent Al(111)/MgAlB4(0002) interfaces: A first-principles investigation

2024-9-14

Numerical simulation of spherulite and shish-kebab growth for semi-crystalline polymer melts via phase-field model

2024-9-13

A Lennard-Jones potential based cohesive zone model and its application in multiscale damage simulation of graphene reinforced nanocomposites

2024-9-13

Interfacial thermal resistance in stanene/ hexagonal boron nitride van der Waals heterostructures: A molecular dynamics study

2024-9-13