Structure change of monoclinic ZrO2 baddeleyite involving softenings of bulk modulus and atom vibrations
Structure change of monoclinic ZrO2 baddeleyite involving softenings of bulk modulus and atom vibrations
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单斜ZrO2斜锆石的结构变化涉及体积模量和原子振动的软化
DOI：
10.1107/s2052520619007923
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发表时间：
2019
期刊：
影响因子：
--
通讯作者：
Hattori Takanori
中科院分区：
文献类型：
--
作者：
Fukui Hiroshi;Fujimoto Manato;Akahama Yuichi;Sano-Furukawa Asami;Hattori Takanori
单斜ZrO 2斜锆石表现出异常软化的体积模量和原子振动与压缩。利用中子粉末衍射结合从头计算研究了该结构的压力演化。结果表明，体弹性模量的异常压力响应与成键特性的变化无关，而与氧亚晶格的形变有关，特别是与a* 面上氧原子构成的层的形变有关。该层由两个平行四边形组成;一个旋转时几乎没有变形，另一个随着压力的增加而变形。该层的变形延长了Zr-O距离之一，导致一些原子振动模式的软化。
Monoclinic ZrO2 baddeleyite exhibits anomalous softenings of the bulk modulus and atom vibrations with compression. The pressure evolution of the structure is investigated using neutron powder diffraction combined with ab initio calculations. The results show that the anomalous pressure response of the bulk modulus is related not to the change in the bonding characters but to the deformation of an oxygen sublattice, especially one of the layers made of oxygen atoms in the crystallographic a* plane. The layer consists of two parallelograms; one is rotated with little distortion and the other is distorted with increasing pressure. The deformation of this layer lengthens one of the Zr—O distances, resulting in the softening of some atom vibrational modes.