Special quasirandom structures of alon
Special quasirandom structures of alon
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DOI：
10.1016/j.commatsci.2014.09.021
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发表时间：
2015
影响因子：
3.3
通讯作者：
N. S. Weingarten;E. Byrd
中科院分区：
文献类型：
--
作者：
N. S. Weingarten;E. Byrd
氧氮化铝（或alon）的理想化学计量比的Al23O27N5的晶体结构是在晶胞中存在空位的缺陷尖晶石。尽管晶格位置是固定的，但空位的位置和五个氮原子的位置并不唯一，这对晶体结构的预测提出了挑战。这个问题类似于随机合金，为此已经开发了一种技术来识别称为特殊准随机结构（SQS）的小尺度模拟单元。我们提出的SQS的阿隆，并讨论这些结构的独特功能，这种材料。我们还修改了SQS方法，以确定第一立方晶体结构的阿隆与上述化学计量。
The crystal structure of Al23O27N5, which is an ideal stoichiometry of aluminum oxynitride (or alon), is a defect spinel in which a vacancy is present in the unit cell. Despite the lattice positions being fixed, the location of the vacancy and the positions of the five nitrogen atoms are not unique, presenting a challenge to the prediction of the crystal structure. This problem is analogous to random alloys, for which a technique has been developed to identify small scale simulation cells called special quasirandom structures (SQS). We present SQS for alon, and discuss the unique features of these structures for this material. We also modified the SQS methodology to identify the first cubic crystal structure for alon with the above stoichiometry.