Phase stability of magnesium-rare earth binary systems from first-principles calculations

• Published in: Journal of alloys and compounds 2011-06, Vol.509 (24), p.6899-6907
• Main Authors: Tao, Xiaoma, Ouyang, Yifang, Liu, Huashan, Feng, Yuanping, Du, Yong, He, Yuehui, Jin, Zhanpeng
• Format: Article
• Language: English
• Subjects: Alloys; Approximation; Binary systems; Bulk modulus; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Electron density of states and band structure of crystalline solids; Electron states; Electronic structure; Exact sciences and technology; First-principles; Intermetallic compounds; Magnesium; Mathematical analysis; Mg–RE alloys; Phase stability; Physics; Scandium; Thermal properties of condensed matter; Thermal properties of crystalline solids; Thermodynamic properties; Thermodynamic property
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2011.03.177

The comprehensive investigation to cohesive properties of 344 intermetallic compounds in 17 Mg–RE (RE = Sc, Y, and Lanthanide elements) binary system has been carried out systematically in the framework of density-functional theory (DFT) type first-principles with the generalized gradient approximation (GGA). The calculated properties at present work; including total energy, enthalpy of formation, equilibrium volume, bulk modulus, and electronic structure, was consistent with the experimental data. It was convinced that both D0 3-Mg 3RE and B2-MgRE were stable compounds in Mg–RE systems except Mg 3Eu, Mg 3Yb and Mg 3Lu in Mg 3RE series and MgYb for B2-MgRE branch extracting from calculated results.