INTEGRAL THERMODYNAMIC PROPERTIES OF MO AND W IN THE NONEMPIRICAL EFFECTIVE-POTENTIAL APPROACH

被引：19

作者：

DAVIDOV, G ^{[1
]}

FUKS, D ^{[1
]}

DORFMAN, S ^{[1
]}

机构：

[1] TECHNION ISRAEL INST TECHNOL,DEPT PHYS,IL-32000 HAIFA,ISRAEL

来源：

PHYSICAL REVIEW B | 1995年 / 51卷 / 19期

关键词：

D O I：

10.1103/PhysRevB.51.13059

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Cohesive and vibrational properties of W and Mo are calculated nonempirically. Parameters of a model are obtained by fitting to the equation of state (pressure-volume dependence). Partial and total densities of states are investigated for different pressures. It is shown that our method of fitting gives a good agreement of cohesive properties with the data calculated from the universal function of Rose et al. The applicability of the atomic-sphere approximation to the calculation of the integral thermodynamic properties of Mo and W is discussed. © 1995 The American Physical Society.

引用

页码：13059 / 13065

页数：7

共 36 条

[1] DEVELOPMENT OF AN EMBEDDED-ATOM POTENTIAL FOR A BCC METAL - VANADIUM [J].

ADAMS, JB ;

FOILES, SM .

PHYSICAL REVIEW B, 1990, 41 (06) :3316-3328

[2]

[Anonymous], 2007, INTRO SOLID STATE PH

[3]

Barron T. H. K., 1974, DYNAMICAL PROPERTIES, P391

[4] THE THERMAL PROPERTIES OF ALKALI HALIDE CRYSTALS .2. ANALYSIS OF EXPERIMENTAL RESULTS [J].

BARRON, THK ;

BERG, WT ;

MORRISON, JA .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1957, 242 (1231) :478-492

[5]

BINDER K, 1992, MATER SCI TECHNOL EN, V5

[6] COMPUTER-SIMULATION ON SURFACES AND [001] SYMMETRIC TILT GRAIN-BOUNDARIES IN NI, AL, AND NI3AL [J].

CHEN, SP ;

SROLOVITZ, DJ ;

VOTER, AF .

JOURNAL OF MATERIALS RESEARCH, 1989, 4 (01) :62-77

[7] MODEL OF METALLIC COHESION - THE EMBEDDED-ATOM METHOD [J].

DAW, MS .

PHYSICAL REVIEW B, 1989, 39 (11) :7441-7452

[8] EMBEDDED-ATOM METHOD - DERIVATION AND APPLICATION TO IMPURITIES, SURFACES, AND OTHER DEFECTS IN METALS [J].

DAW, MS ;

BASKES, MI .

PHYSICAL REVIEW B, 1984, 29 (12) :6443-6453

[9] THE EMBEDDED-ATOM METHOD - A REVIEW OF THEORY AND APPLICATIONS [J].

DAW, MS ;

FOILES, SM ;

BASKES, MI .

MATERIALS SCIENCE REPORTS, 1993, 9 (7-8) :251-310

[10]

DELAUNAY J, 1956, SOLID STATE PHYS, V2, P219

← 1 2 3 4 →