ABINITIO CALCULATION OF DENSITY DEPENDENCE OF LIQUID-NA PROPERTIES

被引：27

作者：

BYLANDER, DM

KLEINMAN, L

机构：

[1] Department of Physics, University of Texas at Austin, Austin

来源：

PHYSICAL REVIEW B | 1992年 / 45卷 / 17期

关键词：

D O I：

10.1103/PhysRevB.45.9663

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have performed ab initio quantum-mechanical calculations of the Hellmann-Feynman forces in liquid Na, which were used in a molecular-dynamics simulation without recourse to Car-Parrinello methods. The diffusion coefficient (D) and pressure (P) were obtained as a function of the temperature (T) and volume (V). Three simple formulas relating D to T, D to V, and P to V were found to be obeyed.

引用

收藏

页码：9663 / 9666

页数：4

相关论文

共 13 条

[1] ELASTICITY AND CONSTITUTION OF THE EARTH INTERIOR [J].

BIRCH, F .

JOURNAL OF GEOPHYSICAL RESEARCH, 1952, 57 (02) :227-286

[2] X-RAY-DIFFRACTION STUDIES ON LIQUIDS AT VERY HIGH-PRESSURES ALONG MELTING CURVE .2. SODIUM [J].

BROWN, KH ;

BARNETT, JD .

JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (05) :2016-&

[3] SELF-CONSISTENT CALCULATIONS OF THE ENERGY-BANDS AND BONDING PROPERTIES OF B-12(C-3) [J].

BYLANDER, DM ;

KLEINMAN, L ;

LEE, S .

PHYSICAL REVIEW B, 1990, 42 (02) :1394-1403

[4] HARTREE-FOCK CORE LOCAL-DENSITY-APPROXIMATION VALENCE PSEUDOPOTENTIALS [J].

BYLANDER, DM ;

KLEINMAN, L .

PHYSICAL REVIEW B, 1991, 43 (14) :12070-12073

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

CAR, R ;

PARRINELLO, M .

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

[6]

HORNUNG K, 1985, HDB THERMODYNAMIC TR, P506

[7] EFFICACIOUS FORM FOR MODEL PSEUDOPOTENTIALS [J].

KLEINMAN, L ;

BYLANDER, DM .

PHYSICAL REVIEW LETTERS, 1982, 48 (20) :1425-1428

[8] A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS METHODS [J].

NOSE, S .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (01) :511-519

[9] EFFECTS OF A LONG-RANGE OSCILLATORY POTENTIAL ON RADIAL DISTRIBUTION FUNCTION AND CONSTANT OF SELF-DIFFUSION IN LIQUD NA [J].

PASKIN, A ;

RAHMAN, A .

PHYSICAL REVIEW LETTERS, 1966, 16 (08) :300-+

[10] 1ST-PRINCIPLES CALCULATION OF THE ACTIVATION-ENERGY FOR DIFFUSION IN LIQUID-SODIUM [J].

QIAN, GX ;

WEINERT, M ;

FERNANDO, GW ;

DAVENPORT, JW .

PHYSICAL REVIEW LETTERS, 1990, 64 (10) :1146-1149