Development of glue-type potentials for the Ai-Pb system: Phase diagram calculation

被引：81

作者：

Landa, A ^{[1
]}

Wynblatt, P

Siegel, DJ

Adams, JB

Mryasov, ON

Liu, XY

机构：

[1] Carnegie Mellon Univ, Dept Mat Sci & Engn, Pittsburgh, PA 15213 USA

[2] Univ Illinois, Dept Phys, Urbana, IL 61801 USA

[3] Arizona State Univ, Dept Chem Bio & Mat Engn, Tempe, AZ 85287 USA

[4] Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA

[5] Motorola Inc, Computat Mat Grp, Los Alamos, NM 87545 USA

来源：

ACTA MATERIALIA | 2000年 / 48卷 / 08期

基金：

美国国家科学基金会;

关键词：

ab initio calculation; computer simulation; binary alloys; phase diagrams;

D O I：

10.1016/S1359-6454(00)00002-1

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Empirical many-body potentials of the glue-type have been constructed for the AI-Pb system using the "force matching" method. The potentials are fitted to experimental data, physical quantities derived from ab initio linear muffin-tin orbitals calculations and a massive quantum mechanical database of atomic forces generated using ultrasoft pseudopotentials in conjunction with ab initio molecular statics simulations. Monte Carlo simulations using these potentials have been employed to compute an Al-fb phase diagram which is in fair agreement with experimental data. (C) 2000 Acta Metallurgica Inc. Published by Elsevier Science Ltd. All rights reserved.

引用

页码：1753 / 1761

页数：9

共 54 条

[41] ELASTIC-CONSTANTS AND PHONON FREQUENCIES OF SI CALCULATED BY A FAST FULL-POTENTIAL LINEAR-MUFFIN-TIN-ORBITAL METHOD [J].

METHFESSEL, M .

PHYSICAL REVIEW B, 1988, 38 (02) :1537-1540

[42] SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS [J].

CHADI, DJ .

PHYSICAL REVIEW B, 1977, 16 (04) :1746-1747

[43] SOLIDIFICATION OF PB PARTICLES EMBEDDED IN AL [J].

MOORE, KI ;

ZHANG, DL ;

CANTOR, B .

ACTA METALLURGICA ET MATERIALIA, 1990, 38 (07) :1327-1342

[44] The compressibility of media under extreme pressures [J].

Murnaghan, FD .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1944, 30 :244-247

[45] ITERATIVE MINIMIZATION TECHNIQUES FOR ABINITIO TOTAL-ENERGY CALCULATIONS - MOLECULAR-DYNAMICS AND CONJUGATE GRADIENTS [J].

PAYNE, MC ;

TETER, MP ;

ALLAN, DC ;

ARIAS, TA ;

JOANNOPOULOS, JD .

REVIEWS OF MODERN PHYSICS, 1992, 64 (04) :1045-1097

[46] SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS [J].

PERDEW, JP ;

ZUNGER, A .

PHYSICAL REVIEW B, 1981, 23 (10) :5048-5079

[47] MONTE-CARLO SIMULATION OF THE CU-AG (001) SEMICOHERENT INTERPHASE BOUNDARY [J].

ROGERS, JP ;

WYNBLATT, P ;

FOILES, SM ;

BASKES, MI .

ACTA METALLURGICA ET MATERIALIA, 1990, 38 (02) :177-184

[48]

Simmons G., 1971, SINGLE CRYSTAL ELAST

[49]

TOULOUKIAN YS, 1975, THERMODYNAMIC PROPER, V12

[50]

Vol A. E., 1966, HDB BINARY METALLIC

← 1 2 3 4 5 6 →