The mechanical and thermodynamic properties of ZrTM (TM=Fe, Ru and Os) intermetallics under pressure and temperature: A first-principles predictions. (July 2020)

• Record Type: Journal Article
• Authors: Bao, Longke; Kong, Zhuangzhuang; Qu, Deyi; Duan, Yonghua
• Is Part Of: Journal of physics and chemistry of solids. Volume 142(2020)
• Publication Date: 2020-07
• Subjects: ZrTM -- First-principles calculations -- Quasi-harmonic Debye model -- Thermodynamic properties; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2020.109465
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: In this work, we have performed first-principles calculations to investigate effects of pressure on structural and mechanical properties as well as temperature on thermodynamic properties of refractory ZrTM (TM = Fe, Ru and Os). ZrTM (TM = Fe, Ru and Os) are mechanically stable and ductile at 0–18 GPa, and elastic constants and elastic moduli can be improved at appropriate pressures. The lattice parameters, phonon dispersions, phonon densities of states, heat capacity, thermal expansion coefficient, Debye temperature and Grüneisen constant at temperatures of 0–1500 K and pressures of 0–18 GPa were investigated. The phonon dispersions showed that ZrTM are dynamically stable. The thermal expansion coefficients of ZrTM are in a sequence of ZrFe > ZrRu > ZrOs. The dependence of temperature and pressure on Grüneisen parameter is opposite to Debye temperature. Graphical abstract: Image 1 Highlights: The mechanical and thermodynamic properties of ZrTM (TM = Fe, Ru, Os) are studied. The mechanical properties of ZrTM (TM = Fe, Ru, Os) can be improved by pressure. ZrTM can form a covalent bond between Zr and TM atoms along the [111] direction. CV of ZrTM is close to the Dulong and Petit limits (about 50 J/(mol - 1 .k - 1 ). At 0 GPa and 300 K, the α values for ZrFe, ZrAu and ZrOs are 30.42 × 10 -6, 28.99 × 10 -6 and 21.98 × 10 -6 K −1, respectively.