Thermal Contraction and Disordering of the Al(110) Surface
Physical Review LettersPublished 19 April 1999Open access
Nicola Marzari, David Vanderbilt, Alessandro De Vita, M. C. Payne
Citations1,175
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Abstract
Al(110) has been studied for temperatures up to 900 K via ensemble\ndensity-functional molecular dynamics. The strong anharmonicity displayed by\nthis surface results in a negative coefficient of thermal expansion, where the\nfirst interlayer distance decreases with increasing temperature. Very shallow\nchannels of oscillation for the second-layer atoms in the direction\nperpendicular to the surface support this anomalous contraction, and provide a\nnovel mechanism for the formation of adatom-vacancy pairs, preliminary to the\ndisordering and premelting transition. Such characteristic behavior originates\nin the free-electron-gas bonding at a loosely packed surface.\n
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