高压下NiSi的无偏晶体结构预测
Unbiased crystal structure prediction of NiSi under high pressure
摘要：
在无偏结构预测的基础上，我们发现NiSi化合物在100和200 GPa压力下的稳定结构是Pmmn结构。此外，我们发现了一个新的稳定相-变形的四重CsCl型结构，在400 GPa下a = 2.174 μ m，c = 2.69 μ m。具体而言，高压相变的顺序如下：Pmmn结构-低于213 GPa，四重CsCl型-在213-522 GPa范围内，立方CsCl -高于522 GPa。由于CsCl型结构被认为是FeSi化合物在地核条件下的模型结构，这一结果意味着对FeSi中Fe-Ni类质同象可熔性的限制。
英文摘要：
Based on the unbiased structure prediction, we showed that the stable form of NiSi compound under the pressure of 100 and 200 GPa is the Pmmn-structure. Furthermore, we discovered a new stable phase - the deformed tetragonal CsCl-type structure with a = 2.174 Å and c = 2.69 Å at 400 GPa. Specifically, the sequence of high-pressure phase transitions is the following: the Pmmn-structure - below 213 GPa, the tetragonal CsCl-type - in the range 213-522 GPa, and cubic CsCl - higher than 522 GPa. As the CsCl-type structure is considered as the model structure of FeSi compound at the conditions of the Earth's core, this result implies restrictions on the Fe-Ni isomorphic miscibility in FeSi.
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