Thermal contraction and disordering of the al(110) surface

Nicola Marzari, David Vanderbilt, Alessandro Den Vita, M. C. Payne

Research output: Contribution to journalArticlepeer-review

851 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)3296-3299
Number of pages4
JournalPhysical review letters
Issue number16
StatePublished - 1999

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)


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