Elastic Properties, Thermal Expansion Coefficients, and Electronic Structures of Mg and Mg-Based Alloys

Ab-initio density functional theory (DFT) calculations were performed to study alloying effects on hcp Mg. The alloy solid solution strengthening represented by bond strength enhancement in alloys, elastic properties, thermal expansion coefficients, and electronic structures of Mg-based alloys was investigated. Results show that alloying additions with sp-metal Al and rare earth (RE) Y are capable of increasing the bond strength, with the addition of Y achieving a better effect. The bond strength enhancement due to an RE Y addition is associated with a hybridization between the d-orbital of Y and the p-orbital of the Mg atoms near the Fermi energy, and this was consistent with the electron localized function (ELF) evaluations showing that more localized and stronger covalent bonds are formed between Y and Mg atoms. It is also found that alloying additions of Al, Zn, and Y are not capable of increasing elastic coefficients and moduli, indicating that bond strength enhancement could play a major role in alloy solid solution strengthening in Mg-based alloys. Possible reasons for the elastic properties accompanying the alloying addition are given from the electronic point of view. Furthermore, from the calculated negative Cauchy pressure (C ₁₃ – C ₄₄ < 0), it is concluded that the chemical bonds between Y and Mg atoms show angular characteristics.