Computer simulation of Pb/Al interfaces

Citation
A. Landa et al., Computer simulation of Pb/Al interfaces, ACT MATER, 48(10), 2000, pp. 2557-2563
Citations number
38
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science","Material Science & Engineering
Journal title
ACTA MATERIALIA
ISSN journal
13596454 → ACNP
Volume
48
Issue
10
Year of publication
2000
Pages
2557 - 2563
Database
ISI
SICI code
1359-6454(20000614)48:10<2557:CSOPI>2.0.ZU;2-N
Abstract
Monte Carlo simulation, in conjunction with glue-type empirical many-body p otentials, has been used to model the structure of (111) and (100) Pb/Al in terfaces as well as calculate their interfacial free energy. Vibrational co ntributions to the free energy were accounted for within the framework of t he local harmonic approximation, and configurational free energy was descri bed on the basis of a point approximation for the entropy of mixing. The ca lculated free energy ratios for the Pb/Al (100) and {111} interfaces are in good agreement with recent high resolution transmission electron microscop y measurements performed in the range 500 K < T < 600 K. The simulations in dicate a strong temperature dependence of the free energy ratios, from 1.10 at T = 500 K to 1.31 at T = 0 K. Comparison of the present results with pr evious calculations of the anisotropy of surface energy of pure Pb shows th at the glue potential correctly reflects the large change in anisotropy whi ch is observed experimentally between isolated Pb crystals and Pb crystals embedded in Al. (C) 2000 Acta Metallurgica Inc. Published by Elsevier Scien ce Ltd. All rights reserved.