Review on distorted face-centered cubic phase in yttrium via genetic algorithm
Review on distorted face-centered cubic phase in yttrium via genetic algorithm
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钇中畸变面心立方相的遗传算法研究进展
DOI：
10.1080/08957959.2014.983501
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
and K. Shimizu
中科院分区：
文献类型：
--
作者：
T. Ishikawa;T. Oda;N. Suzuki;and K. Shimizu
用第一性原理遗传算法技术研究了高压下Y的两种面心立方扭曲结构。这些结构是一个四边形P43(dfcc-I)和一个三线形P1‘(dfcc-II)，它们是由先前报道的dfcc相的三角R3’m结构的轻微扭曲形成的。DFCC-I和DFCC-II在低压区的稳定程度略高于DFCC-II，两种DFCC结构的热差小于0.2mRY/原子。候选结构之间的焓比较表明，在41 GPa时结构相变为dfcc-I，在81 GPa时结构相变为dfcc-II，在106 GPa时结构相变为正交双Fddd结构。
We present two distorted face-centered cubic (dfcc) structures of yttrium under high pressure, which have been found by a first-principles genetic algorithm technique. The structures are a tetragonalP43(dfcc-I) and a triclinicP1¯ (dfcc-II), formed by slight distortions from a trigonalR3¯mstructure reported as the dfcc phase earlier. The enthalpy difference between the two dfcc structures is less than 0.2 mRy/atom, and dfcc-I is marginally more stable than dfcc-II in lower pressure region. The enthalpy comparison among candidate structures indicates the structural phase transitions into dfcc-I at 41 GPa, into dfcc-II at 81 GPa, and into an orthorhombicFdddstructure at 106 GPa.