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