Density-functional study of nonmolecular phases of nitrogen: Metastable phase at low pressure

被引:110
作者
Alemany, MMG
Martins, JL
机构
[1] Inst Engn Sistemas & Comp, P-1000029 Lisbon, Portugal
[2] Inst Super Tecn, Dept Fis, P-1049001 Lisbon, Portugal
来源
PHYSICAL REVIEW B | 2003年 / 68卷 / 02期
关键词
D O I
10.1103/PhysRevB.68.024110
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
In first-principles variable-cell-shape molecular dynamics simulations and structural optimizations of nitrogen at pressures of 0-500 GPa, the phase with lowest enthalpy at high pressures, BP, was found to transform at low pressures into a new, metastable, metallic phase with a chainlike structure. The latter may possibly be related to a metastable nonmolecular phase that was recently observed experimentally at low temperatures and pressures.
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页数:4
相关论文
共 17 条
[1]   METASTABILITY OF ATOMIC PHASES OF NITROGEN [J].
BARBEE, TW .
PHYSICAL REVIEW B, 1993, 48 (13) :9327-9330
[2]   GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].
CEPERLEY, DM ;
ALDER, BJ .
PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569
[3]   Semiconducting non-molecular nitrogen up to 240 GPa and its low-pressure stability [J].
Eremets, ML ;
Hemley, RJ ;
Mao, H ;
Gregoryanz, E .
NATURE, 2001, 411 (6834) :170-174
[4]   Optical evidence for a nonmolecular phase of nitrogen above 150 GPa [J].
Goncharov, AF ;
Gregoryanz, E ;
Mao, HK ;
Liu, ZX ;
Hemley, RJ .
PHYSICAL REVIEW LETTERS, 2000, 85 (06) :1262-1265
[5]   High-pressure amorphous nitrogen [J].
Gregoryanz, E ;
Goncharov, AF ;
Hemley, RJ ;
Mao, HK .
PHYSICAL REVIEW B, 2001, 64 (05)
[6]   EFFICACIOUS FORM FOR MODEL PSEUDOPOTENTIALS [J].
KLEINMAN, L ;
BYLANDER, DM .
PHYSICAL REVIEW LETTERS, 1982, 48 (20) :1425-1428
[7]  
MAILHIOT C, 1992, PHYS REV B, V46, P14419, DOI [10.1103/PhysRevB.46.14419, 10.1063/1.46314]
[8]   THEORETICAL-STUDY OF THE MOLECULAR-TO-NONMOLECULAR TRANSFORMATION OF NITROGEN AT HIGH-PRESSURES [J].
MARTIN, RM ;
NEEDS, RJ .
PHYSICAL REVIEW B, 1986, 34 (08) :5082-5092
[9]   PRESSURE DISSOCIATION OF SOLID NITROGEN UNDER 1 MBAR [J].
MCMAHAN, AK ;
LESAR, R .
PHYSICAL REVIEW LETTERS, 1985, 54 (17) :1929-1932
[10]   QUANTUM MONTE-CARLO OF NITROGEN - ATOM, DIMER, ATOMIC, AND MOLECULAR-SOLIDS [J].
MITAS, L ;
MARTIN, RM .
PHYSICAL REVIEW LETTERS, 1994, 72 (15) :2438-2441