STABILITY OF CARBON NITRIDE SOLIDS

被引：406
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.
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收藏
页码：10362 / 10365
页数：4
相关论文
共 26 条
[1]   LOW-PRESSURE, METASTABLE GROWTH OF DIAMOND AND DIAMONDLIKE PHASES [J].
ANGUS, JC ;
HAYMAN, CC .
SCIENCE, 1988, 241 (4868) :913-921
[2]   MEAN-VALUE POINT IN BRILLOUIN ZONE [J].
BALDERESCHI, A .
PHYSICAL REVIEW B, 1973, 7 (12) :5212-5215
[3]   ELASTICITY AND CONSTITUTION OF THE EARTH INTERIOR [J].
BIRCH, F .
JOURNAL OF GEOPHYSICAL RESEARCH, 1952, 57 (02) :227-286
[4]   GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].
CEPERLEY, DM ;
ALDER, BJ .
PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569
[5]   SPECIAL POINTS IN BRILLOUIN ZONE [J].
CHADI, DJ ;
COHEN, ML .
PHYSICAL REVIEW B, 1973, 8 (12) :5747-5753
[6]   GROWTH AND CHARACTERIZATION OF C-N THIN-FILMS [J].
CHEN, MY ;
LIN, X ;
DRAVID, VP ;
CHUNG, YW ;
WONG, MS ;
SPROUL, WD .
SURFACE & COATINGS TECHNOLOGY, 1992, 55 (1-3) :360-364
[7]   CALCULATION OF BULK MODULI OF DIAMOND AND ZINCBLENDE SOLIDS [J].
COHEN, ML .
PHYSICAL REVIEW B, 1985, 32 (12) :7988-7991
[8]   HIGH-PRESSURE STRUCTURAL AND ELECTRONIC-PROPERTIES OF CARBON [J].
FAHY, S ;
LOUIE, SG .
PHYSICAL REVIEW B, 1987, 36 (06) :3373-3385
[9]   FORMATION OF CARBON NITRIDE FILMS BY MEANS OF ION ASSISTED DYNAMIC MIXING (IVD) METHOD [J].
FUJIMOTO, F ;
OGATA, K .
JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS, 1993, 32 (3B) :L420-L423
[10]   PREDICTION OF NEW LOW COMPRESSIBILITY SOLIDS [J].
LIU, AY ;
COHEN, ML .
SCIENCE, 1989, 245 (4920) :841-842
123