Comparison of mechanical and thermodynamic properties of fcc and bcc titanium under high pressure. (28th February 2018)

• Record Type: Journal Article
• Authors: Zhang, Yongmei; Zhao, Yuhong; Hou, Hua; Wen, Zhiqin; Duan, Meiling
• Is Part Of: Materials research express. Volume 5:Number 2(2018)
• Publication Date: 2018-02-28
• Subjects: first-principle -- mechanical property -- thermodynamic property -- Ti; Materials science -- Research -- Periodicals; Materials science -- Periodicals; 620.11
• DOI: 10.1088/2053-1591/aaaf7d
• Languages: English
• ISSNs: 2053-1591

Abstract

Abstract: The mechanical and thermodynamic properties of fcc and bcc Ti have been discussed based on the first-principles calculation combined with the quasi-harmonic Debye model. We find that the bulk modulus B, shear modulus G, Young's modulus E of fcc Ti are larger, while Poisson's ratio σ is smaller than that of bcc Ti under the same pressure, which indicates the better mechanical performance of fcc Ti compared with bcc Ti. The values of B / G and σ indicate that mechanically stable fcc structure is much less ductile than the bcc structure, while mechanically metastable fcc structure has better ductility than stable bcc structure under high pressure. The normalized volume, isothermal bulk modulus, heat capacity, volume thermal expansion coefficient and Debye temperature under pressure and temperature for fcc and bcc Ti are predicted.