Investigation of the possible ternary nitrides in the system Li3N/Na3N

被引：23

作者：

Schön, JC ^{[1
]}

Wevers, MAC ^{[1
]}

Jansen, M ^{[1
]}

机构：

[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

来源：

SOLID STATE SCIENCES | 2000年 / 2卷 / 04期

关键词：

alkali metal nitrides; structure prediction; global optimization; high pressure phases;

D O I：

10.1016/S1293-2558(00)00153-9

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The energy landscapes of several compositions in the system LixNa6-xN2 (x = 0, 1,...,6) are explored. The best structure candidates are analyzed using quantum mechanical methods, and their enthalpies of formation are calculated. We find that among the ternary compounds the structure candidates for the compositions x = 2 and 4 are the most stable ones, with the optimal structures being ternary variations of the Li3N-type structure. However, at high pressures, phase transitions from Li3N- to Li3Bi-related structures should occur for all compositions x, including Li3N itself. (C) 2000 Editions scientifiques et medicales Elsevier SAS. All rights reserved.

引用

页码：449 / 456

页数：8

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