Thermal Contraction and Disordering of the Al(110) Surface

Details Thermal Contraction and Disordering of the Al(110) Surface Thermal Contraction and Disordering of the Al(110) Surface

1999-03-09

arxiv.org/abs/cond-mat/9903147v1

Physics

Condensed Matter

Materials Science

4 pages, two-column style with 5 PostScript figures embedded. Uses RevTeX and epsf macros. To appear in Phys. Rev. Lett. Also

Scientific paper

10.1103/PhysRevLett.82.3296

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.

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