THEORETICAL PREDICTIONS OF STRUCTURE AND RELATED PROPERTIES OF INTERMETALLICS
THEORETICAL PREDICTIONS OF STRUCTURE AND RELATED PROPERTIES OF INTERMETALLICS
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DOI：
10.1179/026708392790170801
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发表时间：
1992-04-01
影响因子：
1.8
通讯作者：
PETTIFOR, DG
中科院分区：
文献类型：
--
作者：
PETTIFOR, DG
综述了在金属间化合物方面利用量子力学进行结构预测和在原子水平上提供见解方面的最新进展。特别地，解决了为什么一些四方D0(22)三铝化物(例如TiAl3)可以通过添加合金化来稳定立方L1(2)结构而其他立方相(例如NbAl3)不能，以及为什么如果立方相稳定，它仍然是脆性的。
Recent developments in the use of quantum mechanics to make structural predictions and provide insights at the atomic level are reviewed with respect to intermetallics. In particular, the question is addressed of why some tetragonal D0(22) trialuminides (e.g. TiAl3) can be stabilised with the cubic L1(2) structure by alloying additions but others (e.g. NbAl3) cannot, and why, if the cubic phase is stabilised, it remains brittle.