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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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Nicola Marzari
David Vanderbilt
Alessandro De Vita
Physical Review Letters
University of Cambridge
Rutgers, The State University of New Jersey
University of Trieste
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Marzari et al. (Mon,) studied this question.
www.synapsesocial.com/papers/69dd5cbc629747396240c3fb — DOI: https://doi.org/10.1103/physrevlett.82.3296