Phonon-Induced Anomalous Specific Heat of a Nanocrystalline Model Material by Computer Simulation

Abstract
Atomistic simulations of the vibrational density of states of a space-filling nanocrystalline model material show low- and high-frequency tails not seen in the perfect crystal. The interface-related low-frequency phonon modes give rise to a pronounced, grain-size-dependent peak in the low-temperature excess specific heat that is also observed in glasses.