The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

Two-dimensional (2D) materials have received tremendous attention from the research
community in the past decades, because of their numerous striking physical, chemical and …

Thermal stress (σ) plays a critical role in regulating the stability and durability of thermal
barrier coatings (TBCs) during service. However, its measurements are limited due to …

First-principles calculations are employed to determine the mechanical properties of rock-
salt structure binary and ternary transition metal nitrides, carbides, and carbonitrides from …

Cross phenomena, representing responses of a system to external stimuli, are ubiquitous
from quantum to macro scales. The Onsager theorem is often used to describe them, stating …

A systematic study of stacking fault energy (γ SF) resulting from induced alias shear
deformation has been performed by means of first-principles calculations for dilute Ni-base …

Using first-principles simulation, the correlation between structure, phonon spectra, thermal
expansion, and thermomechanics of single-layer MoS 2 is established. The laminar …

High-entropy carbide ceramics (HECs) have drawn increasing attention as their excellent
mechanical and thermal properties. In this work, the crystal stability, mechanical behavior …

Abstract γ-Al 2 O 3 is a commonly observed high temperature alumina phase during Al-
based alloy oxidation. Due to the partially ordered, defective nature of the spinel structure …

This study systematically investigates the vacancy formation energy, diffusivity, and ionic
conductivity of the Ln 2 NiO 4+ δ (Ln= La, Nd, Pr, and δ= 0.125) compound using the ab …