First-principle cluster variation calculations of tetragonal-cubic transition in ZrO_2.
First-principle cluster variation calculations of tetragonal-cubic transition in ZrO_2.
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ZrO_2四方-立方转变的第一性原理团簇变异计算。
DOI：
10.1016/j.jallcom.2012.04.059
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发表时间：
2012
影响因子：
6.2
通讯作者：
Ying Chen and Naoya Kiyokane
中科院分区：
文献类型：
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作者：
Tetsuo Mohri;Ying Chen and Naoya Kiyokane
尝试将连续位移集团变分法的基本思想推广到非位移相变的研究中。作为初步的研究，我们着重研究了ZrO_2中立方晶格上的氧原子沿四方轴沿着相反方向（向上和向下）交替移位的立方到四方转变。在CDCVM中，位移原子被视为不同的原子种类，在自由能的描述中引入了两个不同的原子：A-氧原子（上移）和B-氧原子（下移）。通过FLAPW电子结构总能量计算，提取置换氧原子间的有效相互作用能，并结合CDCVM，从第一性原理计算了转变温度.
It is attempted to extend the basic idea of continuous displacement cluster variation method (CDCVM) to the study of adisplacive phase transition. As a preliminary study, we focus oncubictotetragonaltransition in ZrO2in which oxygen atoms on the cubic lattice are displaced alternatively in the opposite direction (upward and downward) along the tetragonal axis. Within the CDCVM, displaced atoms are regarded as different atomic species, and two distinguished atoms,A-oxygen (upward shifting) andB-oxygen (downward shifting), are introduced in the description of the free energy. FLAPW electronic structure total energy calculations are performed to extract effective interaction energies among displaced oxygen atoms, and by combing them with CDCVM, the transition temperature is calculated from the first-principles.