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Phys. Rev. Lett. 82, 3296–3299 (1999)

Thermal Contraction and Disordering of the Al(110) Surface

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Nicola Marzari1,*, David Vanderbilt1, Alessandro De Vita2,3, and M. C. Payne4
1Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019
2INFM and Department of Material Engineering and Applied Chemistry, University of Trieste, I-34149 Trieste, Italy
3Institut Romand de Recherche Numérique en Physique des Matériaux, PPH-Ecublens, CH-1015 Lausanne, Switzerland
4Cavendish Laboratory (TCM), University of Cambridge, Madingley Road, Cambridge CB3 0HE, England

Received 16 June 1998; published in the issue dated 19 April 1999

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.

© 1999 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.82.3296
DOI:
10.1103/PhysRevLett.82.3296
PACS:
68.35.Ja, 65.70.+y, 68.45.Gd, 71.15.Pd

*Present address: Center for Computational Materials Science, Naval Research Laboratory, Washington, D.C.

 
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