Structure and dynamical properties during the solidification of the liquid aluminum induced by cooling and compression

Abstract

Abstract The structural transformation from a liquid to a crystalline solid is an important subject in condensed matter physics and materials science. In the present study, firstprinciples molecular dynamics calculations were performed to investigate the structure and properties of aluminum during the solidification which was induced by cooling and compression. During both the cooling and compression processes, it was found that the icosahedral short-range order was initially enhanced and then began to decay, the face-centered cubic short-range order eventually became dominant before it transformed to a crystalline solid.