First-Principles Study on the Elastic Mechanical Properties and Anisotropies of Gold–Copper Intermetallic Compounds

In this study, first-principles calculations were utilized to investigate the lattice constants, elastic constants, and mechanical properties of gold–copper (Au–Cu) intermetallic compounds (IMCs), including AuCu3, AuCu, and Au3Cu. We also verified the direction dependence of the Young’s modulus, shear modulus, and Poisson’s ratio of the...

The Mechanical Properties and Elastic Anisotropy of η’-Cu6Sn5 and Cu3Sn Intermetallic Compounds

Full intermetallic compound (IMC) solder joints present fascinating advantages in high-temperature applications. In this study, the mechanical properties and elastic anisotropy of η’-Cu6Sn5 and Cu3Sn intermetallic compounds were investigated using first-principles calculations. The values of single-crystal elastic constants, the elastic (E),...

First principles study of gas molecules adsorption on monolayered β-SnSe

For the purpose of exploring the application of two-dimensional (2D) material in the field of gas sensors, the adsorption properties of gas molecules, CO, CO₂, CH₂O, O₂, NO₂, and SO2 on the surface of monolayered tin selenium in β phase (β-SnSe) has been researched by first principles calculation...

First-principles investigation of the adsorption behaviors of CH ₂ O on BN, AlN, GaN, InN, BP, and P monolayers

CH ₂ O is a common toxic gas molecule that can cause asthma and dermatitis in humans. In this study the adsorption behaviors of the CH ₂ O adsorbed on the boron nitride (BN), aluminum nitride (AlN), gallium nitride (GaN), indium nitride (InN), boron phosphide (BP), and phosphorus (P) monolayers were investigated using...

Influence of Pressure on the Mechanical and Electronic Properties of Wurtzite and Zinc-Blende GaN Crystals

The mechanical and electronic properties of two GaN crystals, wurtzite and zinc-blende GaN, under various hydrostatic pressures were investigated using first principles calculations. The results show that the lattice constants of the two GaN crystals calculated in this study are close to previous experimental results, and the two GaN crystals...

Mechanical, thermodynamic and electronic properties of wurtzite and zinc-blende GaN crystals

For the limitation of experimental methods in crystal characterization, in this study, the mechanical, thermodynamic and electronic properties of wurtzite and zinc-blende GaN crystals were investigated by first-principles calculations based on density functional theory. Firstly, bulk moduli, shear moduli, elastic moduli and Poisson's ratios...