1ST-PRINCIPLES CALCULATION OF HEATS OF FORMATION FOR AU-CU, AU-PD AND AU-AG ALLOYS WITH THERMAL VIBRATION EFFECTS

被引：29

作者：

MOHRI, T ^{[1
]}

TAKIZAWA, S ^{[1
]}

TERAKURA, K ^{[1
]}

机构：

[1] UNIV TOKYO, INST SOLID STATE PHYS, MINATO KU, TOKYO 147, JAPAN

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1993年 / 5卷 / 10期

关键词：

D O I：

10.1088/0953-8984/5/10/005

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

By employing the Debye-Gruneisen model, the lattice vibration effects are incorporated into the first-principles scheme to calculate the heats of formation of disordered phases for Au-based alloys. Significant improvement over the previous results without lattice vibration effects is achieved for the Au-Cu system; this can be attributed to the fairly strong temperature dependence of the bulk modulus of constituent elements.

引用

页码：1473 / 1480

页数：8

共 30 条

[1]

BECKER JD, 1991, MATER RES SOC S P, V213, P113

[2]

BINDER K, 1986, TOP CURR PHYS, V7, P1

[3] HIGH-TEMPERATURE ELASTIC-CONSTANTS OF GOLD SINGLE-CRYSTALS [J].

COLLARD, SM ;

MCLELLAN, RB .

ACTA METALLURGICA ET MATERIALIA, 1991, 39 (12) :3143-3151

[4] DENSITY-FUNCTIONAL THEORY APPLIED TO PHASE-TRANSFORMATIONS IN TRANSITION-METAL ALLOYS [J].

CONNOLLY, JWD ;

WILLIAMS, AR .

PHYSICAL REVIEW B, 1983, 27 (08) :5169-5172

[5] RELATIVE HEATS OF FORMATION OF SOLID GOLD-PALLADIUM ALLOYS [J].

DARBY, JB .

ACTA METALLURGICA, 1966, 14 (03) :265-&

[6] THE THERMAL EXPANSION OF SOLIDS [J].

DUGDALE, JS ;

MACDONALD, DKC .

PHYSICAL REVIEW, 1953, 89 (04) :832-834

[7] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[8]

Khachaturyan AG., 1983, THEORY STRUCTURAL TR

[9] A THEORY OF COOPERATIVE PHENOMENA [J].

KIKUCHI, R .

PHYSICAL REVIEW, 1951, 81 (06) :988-1003

[10] TECHNIQUE FOR RELATIVISTIC SPIN-POLARIZED CALCULATIONS [J].

KOELLING, DD ;

HARMON, BN .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1977, 10 (16) :3107-3114

← 1 2 3 →