Affiliation:
1. College of Materials Science and Engineering, North University of China, Taiyuan 030051, P. R. China
2. School of Mechatronic Engineering, Xuzhou College of Industrial Technology, Xuzhou 221100, P. R. China
Abstract
The structural, elastic and thermal properties of [Formula: see text]-TiAl and [Formula: see text]-Ti3Al phases in the TiAl-based alloy under pressure were reported using CASTEP program based on the density functional theory. The calculated equilibrium parameters and elastic constants are in good agreement with experimental and the available theoretical data. The results indicate that under the same pressure, the [Formula: see text] phase in the direction along [Formula: see text]-axis is easier to be compressed than the [Formula: see text] phase, while the compression along [Formula: see text]-axis of [Formula: see text] phase is larger than that of [Formula: see text] phase; when the pressure is below 20 GPa, both the two phases are elastically stable, but the [Formula: see text] phase have higher shear modulus and Young’s modulus, and the [Formula: see text] phase has better ductility and plasticity. Debye temperature, bulk modulus, thermal expansion coefficient and heat capacity of the [Formula: see text] phase and [Formula: see text] phase under high pressure and high temperature were also successfully calculated and compared using the quasi-harmonic Debye model in the present work.
Funder
the International Cooperation project of the Ministry of Science and Technology of China
the National Natural Science Foundation of China
Publisher
World Scientific Pub Co Pte Lt
Subject
Condensed Matter Physics,Statistical and Nonlinear Physics
Cited by
19 articles.
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