Atomistic potentials for the molybdenum-silicon system

M. I. Baskes

Atomistic potentials for the molybdenum-silicon system

M. I. Baskes

Los Alamos National Laboratory

Research output: Contribution to journal › Article › peer-review

121 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	165-168
Number of pages	4
Journal	Materials Science and Engineering A
Volume	261
Issue number	1-2
State	Published - Mar 15 1999

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title = "Atomistic potentials for the molybdenum-silicon system",

abstract = "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.",

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AU - Baskes, M. I.

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N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/0001508638

M3 - Article

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EP - 168

JO - Materials Science and Engineering A

JF - Materials Science and Engineering A

IS - 1-2

ER -

Atomistic potentials for the molybdenum-silicon system

Abstract

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