Phase Stability and Elastic Properties of оne Dimensional Long Period Structures of Al₃Ti under High Pressure

Abstract:

Phase stability and elastic properties of seven one dimensional long period structures (1D-LPSs) of Al₃Ti under high pressure have been systematically investigated by first-principles calculations. The enthalpy differences indicate that Al₃Ti will undergo a phase transition from 1D-LPSs to L1₂ structure at high pressure. With increase of antiphase boundary period parameter M’, the enthalpy initially decreases and then increases, and the enthalpy for D0₂₃ is the smallest. Oppositely, the phase transition pressure firstly increases and then decreases, and the maximum is for D0₂₃. The elastic constants and elastic moduli B, G and E increase monotonically with increase of pressure, and the corresponding second-order polynomial fits are also obtained. Interestingly, the pressure dependence of Poisson’s ratio show similar tendency with that of B/G ratio. Both the B/G ratios and the Cauchy pressures reveal that these 1D-LPSs exhibit brittleness at high pressure.

• Periodical: Materials Science Forum (Volume 850)
• Pages: 354-361
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.850.354
• Online since: March 2016
• Authors: Ping Ying Tang*, Guo Hua Huang, Qing Lian Xie, Jin Li Huang
• Keywords: Elastic Properties, High Pressure, One Dimensional Long Period Structures, Phase Transition

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