Computational Materials Science

First principles study of the electronic properties and Schottky barrier in vertically stacked graphene on the Janus MoSeS under electric field

Improved LDA-1/2 method for band structure calculations in covalent semiconductors

Numerical microstructure prediction by a coupled finite element cellular automaton model for selective electron beam melting

Electronic structure and thermoelectric properties of Ta-based half-Heusler compounds with 18 valence electrons

An efficient machine learning approach to establish structure-property linkages

Learning to fail: Predicting fracture evolution in brittle material models using recurrent graph convolutional neural networks

Tensile mechanical characteristics and deformation mechanism of metal-graphene nanolayered composites

Integrated computational materials engineering for advanced materials: A brief review

An automated procedure for geometry creation and finite element mesh generation: Application to explicit grain structure models and machining distortion

Theoretical study of the adsorption of SF6 decomposition components on Ni (111) surface