TY - JOUR
T1 - Thermal contraction and disordering of the al(110) surface
AU - Marzari, Nicola
AU - Vanderbilt, David
AU - Den Vita, Alessandro
AU - Payne, M. C.
PY - 1999
Y1 - 1999
N2 - 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.
AB - 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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U2 - 10.1103/PhysRevLett.82.3296
DO - 10.1103/PhysRevLett.82.3296
M3 - Article
AN - SCOPUS:4243949593
SN - 0031-9007
VL - 82
SP - 3296
EP - 3299
JO - Physical review letters
JF - Physical review letters
IS - 16
ER -