Stability and structural properties of vacancy-ordered and -disordered ZrC (x).
Stability and structural properties of vacancy-ordered and -disordered ZrC (x).
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DOI：
10.1039/d1ra06362f
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发表时间：
2021-10-04
期刊：
影响因子：
3.9
通讯作者：
Chen, Ying
中科院分区：
文献类型：
--
作者：
Davey, Theresa;Suzuki, Ken;Miura, Hideo;Chen, Ying
50多年来，人们在低温下间歇性地观察到碳化锆的空位有序超结构相。然而，人们对这些有序相知之甚少，因为它们已被证明在实验上制造起来具有挑战性，尽管理论预测表明它们在低温下应该比观察到更多的空位无序固溶体 ZrCx (x ≤ 1) 相更加稳定。使用第一原理计算研究了空位有序相和空位无序相的稳定性和结构特性。有序上层结构相的稳定性与某些空位构型的相对不稳定性的驱动力有关，这些空位构型在有序结构中是优选或避免的。空位有序的趋势和相对不稳定的潜在机制可以根据晶体结构的几何形状、电子电荷分布和原子键合特征来解释。 ZrCx 中空位有序的起源可以通过考虑结构几何形状、电子电荷分布和原子键合特征来解释，并与空位有序和无序碳化锆的稳定性和体积趋势相关。
Vacancy-ordered superstructural phases of zirconium carbide have been intermittently observed at low temperatures for over 50 years. However, little is known about these ordered phases as they have proven to be challenging to fabricate experimentally, although theoretical predictions suggest that they should be significantly more stable than the more-observed vacancy-disordered solid solution ZrCx (x ≤ 1) phase at low temperatures. The stability and structural properties of the vacancy-ordered and vacancy-disordered phases are investigated using first-principles calculations. The stability of the ordered superstructural phases is related to the driving force from the relative instability of certain vacancy configurations, which are preferred or avoided in ordered structures. The trend of the vacancy ordering and the underlying mechanisms of the relative instability are explained in terms of the geometry of the crystal structures and the electronic charge distribution and atomic bonding features. The origin of vacancy ordering in ZrCx is explained considering structure geometry, electronic charge distribution, and atomic bonding features, and linked to stability and volume trends in the vacancy-ordered and -disordered zirconium carbides.
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