Zhao-yi Zeng, Cui-e Hu, Xun Liu, Zhang Wei, Ling-cang Cai. High Pressure Phase Stability of Ti with Self-consistent ab initio Lattice Dynamics Approach[J]. Chinese Journal of Chemical Physics , 2015, 28(2): 168-172. doi: 10.1063/1674-0068/28/cjcp1411202
Citation: Zhao-yi Zeng, Cui-e Hu, Xun Liu, Zhang Wei, Ling-cang Cai. High Pressure Phase Stability of Ti with Self-consistent ab initio Lattice Dynamics Approach[J]. Chinese Journal of Chemical Physics , 2015, 28(2): 168-172. doi: 10.1063/1674-0068/28/cjcp1411202

High Pressure Phase Stability of Ti with Self-consistent ab initio Lattice Dynamics Approach

doi: 10.1063/1674-0068/28/cjcp1411202
  • Received Date: 2014-11-11
  • 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.
  • 加载中
  • 加载中
通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Article Metrics

Article views(1779) PDF downloads(1778) Cited by()

Proportional views
Related

High Pressure Phase Stability of Ti with Self-consistent ab initio Lattice Dynamics Approach

doi: 10.1063/1674-0068/28/cjcp1411202

Abstract: 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.

Zhao-yi Zeng, Cui-e Hu, Xun Liu, Zhang Wei, Ling-cang Cai. High Pressure Phase Stability of Ti with Self-consistent ab initio Lattice Dynamics Approach[J]. Chinese Journal of Chemical Physics , 2015, 28(2): 168-172. doi: 10.1063/1674-0068/28/cjcp1411202
Citation: Zhao-yi Zeng, Cui-e Hu, Xun Liu, Zhang Wei, Ling-cang Cai. High Pressure Phase Stability of Ti with Self-consistent ab initio Lattice Dynamics Approach[J]. Chinese Journal of Chemical Physics , 2015, 28(2): 168-172. doi: 10.1063/1674-0068/28/cjcp1411202

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return