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High Pressure Phase Stability of Ti with Self-consistent ab initio Lattice Dynamics Approach
Zhao-yi Zenga,b*,Cui-e Hua,b,Xun Liuc,Zhang Weib,Ling-cang Caib
Author NameAffiliationE-mail
Zhao-yi Zenga,b* College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 400047, ChinaNational Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China zhaoyizeng@126.com 
Cui-e Hua,b College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 400047, ChinaNational Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China  
Xun Liuc Institute of Pulsed Power Science, Kumamoto University, Kurokami, Kumamoto 860-8555, Japan  
Zhang Weib National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China  
Ling-cang Caib National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China  
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.
Key words:  Transition metal  Lattice dynamics  Phase transition  Density functional theory
FundProject:
从头算自洽晶格动力学研究高压下钛结构相的稳定性
曾召益a,b*,胡翠娥a,b,刘勋c,张伟b,蔡灵仓b
摘要:
借助能够考虑声子间相互作用的从头算自洽晶格动力学方法,计算了钛的高温声子色散曲线,并通过分析其声子频率,计算了高温高压下的声速,并由声速获得了弹性常数的数据.通过分析声子色散 曲线能够直接获得钛各种相的动力学稳定区域,比较各相的自由能,较为准确地获得了钛的相图.
关键词:  过渡金属  晶格动力学  相变  密度泛函理论
DOI:10.1063/1674-0068/28/cjcp1411202
分类号: