There have been extensive experimental observations of the anisotropic corrosion behavior
of metals and alloys, and their mechanisms were assumed to be correlated with the so …

A vast number of materials properties and phenomena are regulated by diffusion. However,
diffusion coefficients from experiments and calculations are far from complete. Here, we …

Because atoms in high-entropy alloys (HEAs) coordinate in very different and distorted local
environments in the lattice sites, even for the same type of constituent, their point defects …

We have studied how ReaxFF and Behler–Parrinello neural network (BPNN) atomistic
potentials should be trained to be accurate and tractable across multiple structural regimes …

Decreasing the level of use of Pt in proton exchange membrane fuel cells is of great
research interest both academically and industrially. In this work, we systematically studied …

An analytical method for calculating the parameters of electroneutral vacancy formation and
self-diffusion of atoms in a single-component crystal is proposed. The method is based on …

The structural properties, phase stabilities, anisotropic elastic properties and electronic
structures of Cu–Ti intermetallics have been systematically investigated using first principles …

We present calculations based on density-functional theory with improved exchange-
correlation approaches to investigate the electronic structure of Ni 2 MnGa magnetic shape …

The assembly paths of a 2D porous carbon allotrope designed with acepentalene organic
molecules are rationally proposed in theory. The polymerized acepentalene membrane …

Vacancies are prevalent point defects in crystals, but their thermal responses are elusive.
Herein, we formulate a simple theoretical model to shed light on the vacancy evolution …