A molecular-dynamics study of the anisotropic surface-melting properties of Al(110)

Citation
Dj. Shu et al., A molecular-dynamics study of the anisotropic surface-melting properties of Al(110), SURF SCI, 441(1), 1999, pp. 206-212
Citations number
20
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
SURFACE SCIENCE
ISSN journal
0039-6028 → ACNP
Volume
441
Issue
1
Year of publication
1999
Pages
206 - 212
Database
ISI
SICI code
0039-6028(19991020)441:1<206:AMSOTA>2.0.ZU;2-W
Abstract
Surface melting of Al(110) was studied by molecular dynamics simulations wi th a well tested glue potential. We found that the surface began to disorde r above 600 K via the formation of adatoms and vacancies. While bulk meltin g was observed at 945 K (experimental melting point is 933.5 K), the top fo ur atomic layers were found to become liquid-like just before the bulk melt s. Both the diffusion constants and the structure factors confirmed that su rface melting of Al(110) was anisotropic, with random atom motion faster in the [110] direction than in the [100] direction. On the other hand, in agr eement with recent experimental observations [M. Polcik et al., Phys. Rev. Lett. 78 (1997) 491], our calculations showed the presence of a residual or der preferentially along the [1 (1) over bar 0] direction via the presence of intact [110] atom chain segments, even above 900 K. (C) 1999 Elsevier Sc ience B.V. All rights reserved.