Thermal properties of fcc titanium and aluminum thin films

Abstract

The molecular dynamics method with many-body potential of interatomic interaction constructed in the embedded atom model is used to study the thermal characteristics of aluminum and metastable fcc titanium nanofilms with (001) and (110) surface orientation. It is shown that in Al films the linear coefficients of thermal expansion are positive in all the directions, except for the area close to the melting temperature. For fcc titanium the linear coefficients of thermal expansion in the film plane are negative in a wide temperature range. With increasing temperature, in Ti films the local vibrational densities of states of the surface atomic layers, polarized along the x,y,z axes, shift to the low-energy part of the spectrum only in those directions where a decrease in the lattice parameters is observed. The changes in the interface areas of Al films occurring with increase in temperature, lead to the growth of anharmonicity and a “softening” of the local vibration spectra near the critical temperature. It is shown that the negative coefficient of linear expansion is an indicator of the simulated system being in metastable state.