First-principles calculations for elastic properties of rutile TiO2 under pressure
Zhu Jun(朱俊)a)b), Yu Jing-Xin(于景新)b), Wang Yan-Ju(王艳菊)b),Chen Xiang-Rong(陈向荣)a)b)†, and Jing Fu-Qian(经福谦)b)c)
a College of Physical Science and Technology, Sichuan University, Chengdu 610064, China; b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; c Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China
Abstract This paper studies the equilibrium structure parameters and the dependences of the elastic properties on pressure for rutile TiO$_{2}$ by using the Cambridge Serial Total Energy Package (CASTEP) program in the frame of density functional theory. The obtained equilibrium structure parameters, bulk modulus $B_{0}$ and its pressure derivative $B'_{0}$ are in good agreement with experiments and the theoretical results. The six independent elastic constants of rutile TiO$_{2}$ under pressure are theoretically investigated for the first time. It is found that, as pressure increases, the elastic constants $C_{11}$,$ C_{33}$, $C_{66}$, $C_{12}$ and $C_{13}$ increase, the variation of elastic constant $C_{44}$ is not obvious and the anisotropy will weaken.
Received: 25 October 2007
Revised: 16 November 2007
Accepted manuscript online:
(Elasticity and anelasticity, stress-strain relations)
Fund: Project supported by the National
Natural Science Foundation of China (Grant No 10576020) and the NSAF
(Grant No 10776022).
Cite this article:
Zhu Jun(朱俊), Yu Jing-Xin(于景新), Wang Yan-Ju(王艳菊), Chen Xiang-Rong(陈向荣), and Jing Fu-Qian(经福谦) First-principles calculations for elastic properties of rutile TiO2 under pressure 2008 Chin. Phys. B 17 2216
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