Reversible non-equilibrium phase transformation in amorphous germanium

Abstract

First principles molecular dynamics simulations of germanium reveal a reversible liquid-glass transition below the equilibrium melting point with a wide hysteresis loop. Direct calculation of the liquid and amorphous state free energies, enabled by absolute entropy calculations, verify that the transition is first order in character between two metastable phases. These results lend credence to models of explosive recrystallization from amorphous Ge thin films, through a metastable liquid state and finally reaching the low temperature crystalline structure.