STABILITY OF CARBON NITRIDE SOLIDS

被引：405
|
作者：
LIU, AY
WENTZCOVITCH, RM
机构：
[1] NEC CORP LTD, RES INST, PRINCETON, NJ 08540 USA
[2] UCL ROYAL INST GREAT BRITAIN, LONDON W1X 4BS, ENGLAND
[3] UNIV LONDON UNIV COLL, DEPT GEOL SCI, LONDON WC1E 6BT, ENGLAND
来源：
PHYSICAL REVIEW B | 1994年 / 50卷 / 14期
关键词：
D O I：
10.1103/PhysRevB.50.10362
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
An ab initio variable-cell-shape molecular-dynamics algorithm is used to investigate the stability Of three carbon nitrides with composition C3N4. The hexagonal beta-C3N4 structure, which has been the subject of earlier investigations, is refined and its metastability is verified. Two other metastable structures are identified: a structure resembling zinc-blende CN with one C vacancy per cubic cell and a structure resembling graphitic CN with one C vacancy per four N sites. Both the refined beta phase and the cubic phase have compressibilities comparable to that of diamond. The graphitic and the beta phases lie very close in energy and are slightly favored over the cubic phase.
引用
收藏
页码：10362 / 10365
页数：4
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