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Updated: Feb 3, 2026

Single Molecule Methods for Monitoring Changes in Bilayer Elastic Properties
Published on: November 3, 2008
Pressure Effect on Elastic Constants and Related Properties of Ti₃Al Intermetallic Compound: A First-Principles Study
Xianshi Zeng1, Rufang Peng2, Yanlin Yu3
1Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China. zengxueliang@163.com.
Abstract:
Using first-principles calculations based on density functional theory, the elastic constants and some of the related physical quantities, such as the bulk, shear, and Young's moduli, Poisson's ratio, anisotropic factor, acoustic velocity, minimum thermal conductivity, and Debye temperature, are reported in this paper for the hexagonal intermetallic compound Ti 3 Al. The obtained results are well consistent with the available experimental and theoretical data. The effect of pressure on all studied parameters was investigated. By the mechanical stability criteria under isotropic pressure, it is predicted that the compound is mechanically unstable at pressures above 71.4 GPa. Its ductility, anisotropy, and Debye temperature are enhanced with pressure.
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