物理学报Issue(4)：1-6,6.DOI:10.7498/aps.64.046401
极端条件下锆的动力学稳定性研究∗
Dynamic stability of Zr under high pressure and high temp erature
摘要
Abstract
The phase transitions and structure stabilities of materials have always attracted much attention of the experimental and theoretical investigators. When calculating the phonon dispersion of the cubic structure of the transition metal Zr (β-Zr), the traditional methods always give the negative phonon frequencies. So the quasi-harmonic approximation cannot solve this kind of problem. We obtain the phonon dispersion of β-Zr at high pressure and high temperature by using the newly developed self-consistent ab initio lattice dynamics method, which can well consider the phonon-phonon interactions. And then the stable region ofβ-Zr in the high pressure and high temperature phase diagram is predicted. The full phase diagram of Zr is also predicted. We also obtain the high temperature equation of state (EOS) and thermal expansion ofβ-Zr, which can help to construct the EOS data base of Zr.关键词
过渡金属/高温高压/晶格动力学/第一性原理Key words
transition metals/high pressure and high temperature/lattice dynamics/first-principles引用本文复制引用
胡翠娥,曾召益,蔡灵仓..极端条件下锆的动力学稳定性研究∗[J].物理学报,2015,(4):1-6,6.基金项目
国家自然科学基金(批准号:11304408,11347019)、国家自然科学基金委员会与中国工程物理研究院联合基金(批准号：U1230201)、重庆市自然科学基金(批准号：cstc2012jjA50019, cstc2013jcyjA0733)和中国博士后科学基金(批准号:2014M552380,2014M552541XB)资助的课题.* Project supported by the National Natural Science Foundation of China (Grant Nos.11304408,11347019), the Joint Fund of the National Natural Science Foundation of China and the China Academy of Engineering Physics (Grant No. U1230201), the Natural Science Foundation of Chongqing City, China (Grant Nos. cstc2012jjA50019, cstc2013jcyjA0733), and the China Postdoctoral Science Foundation (Grant Nos.2014M552380,2014M552541XB) （批准号:11304408,11347019）
