Melting of lithium hydride under pressure

被引：75

作者：

Ogitsu, T ^{[1
]}

Schwegler, E ^{[1
]}

Gygi, F ^{[1
]}

Galli, G ^{[1
]}

机构：

[1] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA

来源：

PHYSICAL REVIEW LETTERS | 2003年 / 91卷 / 17期

关键词：

D O I：

10.1103/PhysRevLett.91.175502

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have computed the melting line of lithium hydride up to 200 GPa using the two-phase simulation technique coupled with first-principles molecular dynamics. Our predicted melting temperature at high pressures varies slowly with compression, ranging from 2000 to 2450 K at 50-200 GPa pressures. The compressed fluid close to the melting line retains the ionic character of the low pressure molten state, while at higher temperatures dynamical hydrogen clustering processes are observed, which are accompanied by changes in the electronic structure.

引用

收藏

页码：175502 / 175502

页数：4

相关论文

共 26 条

[1] Theoretical search for the CrB-type high-pressure phase in LiH, NaH, KH and RbH [J].

Ahuja, R ;

Eriksson, O ;

Johansson, B .

PHYSICA B, 1999, 265 (1-4) :87-91

[2] Iron under Earth's core conditions:: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations -: art. no. 165118 [J].

Alfè, D ;

Price, GD ;

Gillan, MJ .

PHYSICAL REVIEW B, 2002, 65 (16) :1-11

[3] The melting curve of iron at the pressures of the Earth's core from ab initio calculations [J].

Alfè, D ;

Gillan, MJ ;

Price, GD .

NATURE, 1999, 401 (6752) :462-464

[4] MOLECULAR-DYNAMICS OF MGSIO3 PEROVSKITE AT HIGH-PRESSURES - EQUATION OF STATE, STRUCTURE, AND MELTING TRANSITION [J].

BELONOSHKO, AB .

GEOCHIMICA ET COSMOCHIMICA ACTA, 1994, 58 (19) :4039-4047

[5] Melting of LiF and NaCl to 1 Mbar: Systematics of ionic solids at extreme conditions [J].

Boehler, R ;

Ross, M ;

Boercker, DB .

PHYSICAL REVIEW LETTERS, 1997, 78 (24) :4589-4592

[6] High-pressure melting curves of alkali halides [J].

Boehler, R ;

Ross, M ;

Boercker, DB .

PHYSICAL REVIEW B, 1996, 53 (02) :556-563

[7] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474

[8] HIGH-PRESSURE STUDIES OF NAH TO 54 GPA [J].

DUCLOS, SJ ;

VOHRA, YK ;

RUOFF, AL ;

FILIPEK, S ;

BARANOWSKI, B .

PHYSICAL REVIEW B, 1987, 36 (14) :7664-7667

[9] Raman spectroscopy of hot dense hydrogen [J].

Gregoryanz, E ;

Goncharov, AF ;

Matsuishi, K ;

Mao, H ;

Hemley, RJ .

PHYSICAL REVIEW LETTERS, 2003, 90 (17) :4

[10] 1ST-PRINCIPLES CALCULATION OF THE SHOCK-WAVE EQUATION OF STATE OF ISOTOPIC LITHIUM HYDRIDES [J].

HAMA, J ;

SUITO, K ;

KAWAKAMI, N .

PHYSICAL REVIEW B, 1989, 39 (05) :3351-3360