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arXiv:cond-mat/9903147 (cond-mat)
[Submitted on 9 Mar 1999]

Title:Thermal Contraction and Disordering of the Al(110) Surface

Authors:Nicola Marzari (1), David Vanderbilt (1), Alessandro De Vita (2), M.C. Payne (3) ((1) Department of Physics and Astronomy, Rutgers University, (2) INFM and Department of Material Engineering and Applied Chemistry, University of Trieste, (3) Cavendish Laboratory (TCM), University of Cambridge)
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Abstract: Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer distance decreases with increasing temperature. Very shallow channels of oscillation for the second-layer atoms in the direction perpendicular to the surface support this anomalous contraction, and provide a novel mechanism for the formation of adatom-vacancy pairs, preliminary to the disordering and premelting transition. Such characteristic behavior originates in the free-electron-gas bonding at a loosely packed surface.
Comments: 4 pages, two-column style with 5 PostScript figures embedded. Uses RevTeX and epsf macros. To appear in Phys. Rev. Lett. Also available at this http URL
Subjects: Materials Science (cond-mat.mtrl-sci)
Cite as: arXiv:cond-mat/9903147 [cond-mat.mtrl-sci]
  (or arXiv:cond-mat/9903147v1 [cond-mat.mtrl-sci] for this version)
  https://doi.org/10.48550/arXiv.cond-mat/9903147
Related DOI: https://doi.org/10.1103/PhysRevLett.82.3296

Submission history

From: Nicola Marzari [view email]
[v1] Tue, 9 Mar 1999 19:40:40 UTC (64 KB)
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