First-principles calculations to investigate pressure effect on structural, elastic and thermodynamic properties of AlCu, Al2Cu and Al4Cu9

The structural stability, elastic properties, electronic properties, and thermodynamic property (Debye temperature) of AuAl intermetallic compound (IMC) are systematically investigated using first‐principles calculations based on density functional theory. The elastic constants, elastic moduli (including bulk modulus, shear modulus, Young's modulus, and Poisson's ratio) and Vickers hardness, the density of states, and Debye temperature of AuAl under hydrostatic pressure are calculated. The calculation results show that AuAl is an elastic anisotropic material with low rigidity and high toughness under zero pressure. Under hydrostatic pressure, the anisotropy index decreases while the hardness and Debye temperature increase. The research in this paper provides a theoretical basis for the study of the properties of bonding gold wire intermetallics.

Section: Resultsmentioning

confidence: 99%

Section: Crystal Structures and Stability Analysismentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Calculation of Mechanical Properties, Electronic Properties, and Thermodynamic Properties of AuAl Crystal: First‐Principles Calculation

Han

Liu

Zhou

2023

“…Results show that 𝜃 phase exhibits the most stable structure, followed by 𝜃' phase and 𝜃'' phase. Wang et al [13] studied the structural, ela,stic and thermodynamic properties of AlCu, Al 2 Cu, and Al 4 Cu 9 under pressure using first-principles calculations based on density functional theory. Results show that these three IMCs are mechanically stable under pressure of 0-20 GPa.…”

Section: Doi: 101002/crat202300142mentioning

confidence: 99%

“…It is of great significance to understand the relationship between the macroscopic properties and the microstructure of the material, so as to indirectly provide some theoretical guidance for further optimizing the properties of the Al/Cu alloy. 12.065 [13] 4.109 [13] 6.914 [13] −0.189 [13] −4.063 [13] Al…”

Section: Doi: 101002/crat202300142mentioning

confidence: 99%

First‐Principles Study on X (Co, In, Ni, Pd, Ge, Ca) Doping on the Structural Stability and Mechanical Properties of AlCu.

Yang,

Liu,

Gan

et al. 2023

The stability, mechanical property, electronic structure, and Debye temperature of Al‐Cu‐X ternary compounds formed by X (Co, In, Ni, Pd, Ge, Ca) doped AlCu are systematically studied by first‐principles calculations based on density functional theory (DFT). The cohesive energy and formation enthalpy results of Al‐Cu‐X show that the structure is thermodynamically stable, which are consistent with the data previously reported. Elastic modulus results that are estimated by Voigt‐Reuss‐Hill approximation. It shows that Co, Ni, and Pd increase the bulk modulus of AlCu, while In, Ge, and Ca decrease the bulk modulus of AlCu. Co, In, Ni, Pd, Ge, and Ca decrease the shear modulus and Young's modulus of AlCu. In addition, the anisotropy of Al‐Cu‐X is studied by different anisotropy indexes and Young's modulus spatial distribution figure. The electronic structures of Al‐Cu‐X ternary compounds are calculated and analyzed. It shows that the Co, In, Ni, and Pd elements are mainly hybridized with the Cu‐d orbital, while Ge and Ca are hybridized with the Al‐p orbital. Moreover, the sound velocity and Debye temperature of Al‐Cu‐X are discussed.

Structural, Electronic, and Mechanical Properties of Ag‐Cu‐Ga Intermetallic Compounds: First‐Principles Calculations

Xu,

Liu,

Zhou

2023

In this paper, the mechanical properties, electronic structures, and thermodynamic properties of Ag2Ga and CuGa2 under pressure are studied using the first‐principles method based on Density functional theory (DFT). With the increase in pressure, the equilibrium lattice constants (a/a0 and c/c0) and volume ratio (V/V0) of Ag2Ga and CuGa2 continuously decrease. The elastic constants show that Ag2Ga and CuGa2 are mechanically stable under pressures of 0–20 GPa, and the increase in pressure improves their deformation resistance. The results of Young's modulus (E) show that the hardness of CuGa2 is higher than that of Ag2Ga. The results of Cauchy pressure (C12 ‐ C44) and B/G ratio show that the plasticity of Ag2Ga and CuGa2 can be maintained with the increase in pressure. By analyzing the density of states (DOS), charge density difference (CDD), and population, the influence of pressure on electronic structure is studied. The calculated Debye temperature (θD) shows that the covalent bond of CuGa2 is stronger.