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首页> 外文期刊>Physica, B. Condensed Matter >Structural stability of intermetallic compound YCu studied by ab initio total energy calculation
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Structural stability of intermetallic compound YCu studied by ab initio total energy calculation

机译：从头算总能量计算金属间化合物YCu的结构稳定性

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摘要

High pressure effect on the structural polymorphy of YCu was studied based on the first principle density functional theory. The calculated values of lattice parameters are in good agreement with the available experimental results. The geometry optimization results indicate the anisotropy of the compressibility of FeB-type YCu under high pressure. It is remarkable that the compressibilities along the b- and c-axes experience an abnormality at about 3.3 GPa. Energy calculation results demonstrate that YCu is stable in the FeB-type structure at low temperature and ambient pressure, which is in good agreement with the experimental results. And there exists a structural phase transition from FeB-type structure to CsCl-type structure at the transition pressure of approximate 6.7 GPa. This is the quantitative theoretical prediction of structural phase transition, and it still awaits the experimental confirmation.
机译：基于第一原理密度泛函理论研究了高压对YCu结构多态性的影响。晶格参数的计算值与现有的实验结果非常吻合。几何优化结果表明FeB型YCu在高压下可压缩性的各向异性。值得注意的是，沿b轴和c轴的压缩率在3.3 GPa左右出现异常。能量计算结果表明，YCu在低温，常压下在FeB型结构中是稳定的，与实验结果吻合良好。并且在大约6.7 GPa的转变压力下存在从FeB型结构到CsCl型结构的结构相变。这是结构相变的定量理论预测，尚待实验证实。

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