First-Principles Study of the Mechanical Properties of (Ti, W)C Solid Solutions

The effect of Si content on the elastic mechanical properties and microstructure of laser-cladded AlCoCrFeNi2.1Six coatings: first-principles calculations and experiments

First-principles insights into the thermodynamic and mechanical behavior of the β-phase in Mg–Zn alloys: Unveiling the underlying mechanisms

Pressure-Dependent Structural, Electronic, Thermal, and Piezoelectric Behaviour of KMF₃ (M = Fe, Co, Ni, Zn) Fluoroperovskites: A First-Principles Study

First‐Principles Study of Ag (111) and Modified Surfaces: Electronic, Optical, and Thermoelectric Properties

This research adopts modern theoretical frameworks as well as simulation methods to complete an in‐depth analysis of Ag (111) and its modified surfaces Ag/Ag (111) and Cu/Ag (111). The research examines how silver surfaces absorb and catalyze various processes after silver and copper atom adsorption for potential techn...

Harnessing the Potential of 2D Ti3C2 MXene: A First-Principles Study on Structural, Electronic, Optical, and Mechanical Properties

In this study, we employ first-principles density functional theory (DFT) calculations using the CASTEP framework to investigate the structural, electronic, mechanical, and optical properties of the two-dimensional (2D) Ti3C2 MXene material. The optimized structure reveals a hexagonal P63/mmc (194) symmetry, confirming...

Orientation-Dependent Interfacial Stability and Elastic Anisotropy of α-Fe/Fe3C: A First-Principles Study

Cementite (Fe3C) plays a key role in determining the mechanical performance of pearlitic and heat-resistant steels, where both its intrinsic elastic properties and interfacial bonding with ferrite are critical. In this study, first-principles calculations based on density functional theory were employed to systematical...