A DFT study of mechanical properties, thermal conductivity and electronic structures of Th-doped Gd2Zr2O7. (December 2016)

• Record Type: Journal Article
• Authors: Zhao, F.A.; Xiao, H.Y.; Liu, Z.J.; Li, Sean; Zu, X.T.
• Is Part Of: Acta materialia. Volume 121(2016)
• Page Start: 299
• Page End: 309
• Publication Date: 2016-12
• Subjects: DFT -- Gd2Zr2O7 -- Mechanical properties -- Thermal conductivity; Materials -- Periodicals; Materials science -- Periodicals; Materials -- Mechanical properties -- Periodicals; Metallurgy -- Periodicals; Chemistry, Inorganic -- Periodicals; 620.112
• DOI: 10.1016/j.actamat.2016.09.018
• Languages: English
• ISSNs: 1359-6454

Abstract

Abstract: A systematic density functional theory study is performed to investigate the mechanical stability, elastic moduli, Debye temperature, thermal conductivity and electronic structures of Gd2- y Th y Zr2 O7 and Gd2 Zr2- y Th y O7 . All the Th-doped Gd2 Zr2 O7 compositions are found to be structurally and mechanically stable. As compared with the pure Gd2 Zr2 O7, Th incorporation into both Gd-site and Zr-site results in generally better ductility, lower Debye temperature, and reduced thermal conductivity. The reduction in thermal conductivity can be as high as 25–32%, depending on the content of the Th substituent. Our calculations suggest that Th-doped Gd2 Zr2 O7, especially Gd2 Zr2- y Th y O7, exhibits better mechanical and thermal properties that are beneficial to its application as thermal barrier coating material at high temperatures than the pure state. Graphical abstract: