First-principles investigation of the elastic, Vickers hardness and thermodynamic properties of Al-Cu intermetallic compounds

作者：Chen, Haichuan^*; Yang, Lijun; Long, Jianping

来源：Superlattices and Microstructures, 2015, 79: 156-165.

DOI：10.1016/j.spmi.2014.11.005

• Intermetallic compounds
• Crystal structure
• Elastic properties
• Thermodynamic properties

The elastic and thermodynamic properties of Al-Cu intermetallic compounds have been investigated by using the first-principles density functional theory (DFT) within the generalized gradient approximation (GGA). The computed lattice constants of Al-Cu are in good agreements with the experimental data. The calculated elastic constants reveal that all of Al-Cu intermetallic compounds are mechanically stable. The shear modulus, Young's modulus, Poisson's ratio sigma, the ratio B/G, shear anisotropy and elastic anisotropy are also calculated. Finally, the Vicker hardness, Debye temperature, melting point and thermal conductivity have been predicted.

• 出版日期2015-3
• 单位西华大学; 成都理工大学