%0 Journal Article
%T High Pressure Phase Stability of Ti with Self-consistent *ab* *initio* Lattice Dynamics Approach
%A Zhao yi Zeng^{a
%A b}
%A Cui e Hu^{a
%A b}
%A Xun Liu^{c}
%A Zhang Wei^{b}
%A Ling cang Cai^{b}
%J Chinese Journal Of Chemical Physics
%@ 1003-7713
%V 28
%N 2
%D 2015
%P 168-172
%K Transition metal; Lattice dynamics; Phase transition; Density functional theory
%X The traditional quasiharmonic approximation cannot predict the phase diagram of Ti accurately, due to the well-known soften phonon modes of the *β*-Ti. By means of self-consistent *ab* *initio* lattice dynamics (SCAILD) method, in which the effects of phonon-phonon interactions are considered, the phonon dispersion relations at finite temperature for Ti are calculated. From the phonon dispersions, we extrapolat the acoustic velocities and harmonic elastic constants. The dynamical stable regions and phase diagram of Ti are also predicted successfully. The results show that SCAILD method can be designed to work for strongly anharmonic systems where the QHA fails.
%R 10.1063/1674-0068/28/cjcp1411202
%U http://cjcp.ustc.edu.cn/hxwlxb_en/ch/reader/view_abstract.aspx
%1 JIS Version 3.0.0