A universal interatomic potential for an arbitrary set of chemical elements is urgently needed
in computational materials science. Graph convolution neural network (GCN) has rich …

Abstract 4H-SiC has recently attracted attention as a new power semiconductor material to
replace silicon. One of the challenges impeding its practical use is the elimination of killer …

ZnDTP (zinc dialkyl-dithiophosphate) is added to lubricants to reduce wear in automobile
engines. However, the atomistic understanding of its formation and effect on wear resistance …

Silicon carbide nanowires (SiCNWs) have attracted increasing attention due to their
excellent properties and wide range of potential applications. SiCNWs covered with oxide …

The early stage oxidation in Si (100) surface has been investigated in this work by a reactive
force field molecular dynamics (ReaxFF MD) simulation, manifesting that the oxygen …

A self‐consistent scheme combining the molecular dynamics (MD) simulation and density
functional theory (DFT) was recently proposed to incorporate the effects of the charge …

This paper presents a comprehensive investigation of mesoporous Silica utilizing a multi-
scale modeling approach under periodic boundary conditions integrated with machine …

Elucidation of the atomic-scale mechanism of the anisotropic oxidation rate of 4H-SiC between
the (0001) Si-face and (⁠0001⁠) C-face by using a new Si-OC interatomic potential | Journal of …

Thermal decomposition of silicon carbide is a promising approach for the fabrication of
graphene. However, the atomistic growth mechanism of graphene remains unclear. This …

The effect of oxidation and oxide film on mechanical properties and fracture mechanisms of
Si nanostructure is an important factor for the design and application of micro-and nano …