Quantum molecular dynamics simulations of warm dense lithium hydride: Examination of mixing rules

被引：39

作者：

Horner, D. A. ^{[1
]}

Kress, J. D. ^{[1
]}

Collins, L. A. ^{[1
]}

机构：

[1] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

来源：

PHYSICAL REVIEW B | 2008年 / 77卷 / 06期

关键词：

D O I：

10.1103/PhysRevB.77.064102

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have performed a systematic study of lithium hydride (LiH) in a density range from half to twice solid for temperatures from 0.5 to 3.0 eV using quantum molecular dynamics (QMD) methods and have tested density and pressure mixing rules for obtaining equations of state and optical properties such as frequency-dependent absorption coefficients and Rosseland mean opacities. The QMD simulations for the full LiH fluid served as a benchmark against which to assess the rules. In general, the mixing rule based on the pressure matching produces superior equations of state and mean opacities for the mixture except at the very lowest temperatures and densities. However, the frequency-dependent absorption coefficients displayed considerable differences in some frequency ranges except at the highest temperatures and densities.

引用

页数：9

共 43 条

[21] Statistical properties of the dense hydrogen plasma: An ab initio molecular dynamics investigation [J].

Kohanoff, J ;

Hansen, JP .

PHYSICAL REVIEW E, 1996, 54 (01) :768-781

[22] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[23] ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1993, 47 (01) :558-561

[24] From ultrasoft pseudopotentials to the projector augmented-wave method [J].

Kresse, G ;

Joubert, D .

PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775

[25] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50

[26]

Kresse G, 1996, J NON-CRYST SOLIDS, V207, P833, DOI 10.1016/S0022-3093(96)00314-6

[27]

LAMBERT F, IN PRESS PHYS REV E

[28] Density-functional calculation of the Hugoniot of shocked liquid deuterium [J].

Lenosky, TJ ;

Bickham, SR ;

Kress, JD ;

Collins, LA .

PHYSICAL REVIEW B, 2000, 61 (01) :1-4

[29] He conductivity in cool white dwarf atmospheres [J].

Mazevet, S. ;

Challacombe, M. ;

Kowalski, P. M. ;

Saumon, D. .

ASTROPHYSICS AND SPACE SCIENCE, 2007, 307 (1-3) :273-277

[30] Ab-initio simulations of the optical properties of warm dense gold -: art. no. 085002 [J].

Mazevet, S ;

Clérouin, J ;

Recoules, V ;

Anglade, PM ;

Zerah, G .

PHYSICAL REVIEW LETTERS, 2005, 95 (08)

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