Atomistic potentials for the molybdenum-silicon system

被引：106

作者：

Baskes, MI ^{[1
]}

机构：

[1] Sandia Natl Labs, Mat Reliabil Dept, Ctr Mat Sci & Engn, Livermore, CA 94551 USA

来源：

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING | 1999年 / 261卷 / 1-2期

关键词：

atomistic potentials; molybdenum-silicon system; lattice constants;

D O I：

10.1016/S0921-5093(98)01062-4

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Using a modified version of the Embedded Atom Method (EAM) that includes angular forces, potentials are developed for the Mo/Si system. Previously developed potentials for Mo and Si are used. The cross potential is fit to properties of MoSi2, Mo3Si and Mo5Si3. Predictions are presented for phase stability, lattice constants, elastic constants and point and planar defect energies. In general the agreement with experiment is good, but the predicted lattice constants are somewhat greater than experiment. (C) 1999 Elsevier Science S.A. All rights reserved.

引用

页码：165 / 168

页数：4

共 16 条

[11] PLASTIC-DEFORMATION OF MOSI2 SINGLE-CRYSTALS [J].

ITO, K ;

INUI, H ;

SHIRAI, Y ;

YAMAGUCHI, M .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1995, 72 (04) :1075-1097

[12]

ITO K, 1996, INTERMETALLICS, V4, P119

[13] BONDING IN THE MOLYBDENUM SILICIDES [J].

MCMAHAN, AK ;

KLEPEIS, JE ;

VANSCHILFGAARDE, M ;

METHFESSEL, M .

PHYSICAL REVIEW B, 1994, 50 (15) :10742-10760

[14] ELASTIC-CONSTANTS OF MOSI2 AND WSI2 SINGLE-CRYSTALS [J].

NAKAMURA, M ;

MATSUMOTO, S ;

HIRANO, T .

JOURNAL OF MATERIALS SCIENCE, 1990, 25 (07) :3309-3313

[15] Equilibrium and thermodynamic properties of grey, white, and liquid tin [J].

Ravelo, R ;

Baskes, M .

PHYSICAL REVIEW LETTERS, 1997, 79 (13) :2482-2485

[16]

Villars P., 1991, Pearson's Handbook of Crystallographic Data for Intermetallic Phases, V4

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