Elastic constants of B2-MgRE (RE =  Sc, Y, La–Lu) calculated with first-principles

• Published in: Solid state communications Vol. 148; no. 7; pp. 314 - 318
• Main Authors: Tao, Xiaoma, Ouyang, Yifang, Liu, Huashan, Feng, Yuanping, Du, Yong, Jin, Zhanpeng
• Format: Journal Article
• Language: English
• Published: Oxford Elsevier Ltd 01.11.2008; Elsevier
• Subjects: A. Rare-earth intermetallics; C. Elastic properties; C. Electronic structure; Condensed matter: structure, mechanical and thermal properties; E. First-principle; Elasticity, elastic constants; Exact sciences and technology; Mechanical and acoustical properties of condensed matter; Mechanical properties of solids; Physics; 62.20.Dc; 71.20.–b; E. First-principle; 71.15.Mb; 71.20.Eh; C. Electronic structure; A. Rare-earth intermetallics; C. Elastic properties; Elastic constants; Equilibrium constant; Intermetallic compounds; Shear modulus; Ductility; Elasticity; Polycrystals; Electronic density of states; Lattice parameters; Charge density; Young modulus; 71.20.-b; Generalized gradient approximation; Bulk modulus
• ISSN: 0038-1098; 1879-2766
• DOI: 10.1016/j.ssc.2008.09.005

The elastic properties of B2-MgRE (RE=Sc, Y, La–Lu) intermetallic compounds have been calculated at T = 0 K by using first principles within the generalized gradient approximation (GGA). The calculated equilibrium lattice constants and bulk modulus are in agreement with the available experimental va...