title: Nature of the first-order liquid-liquid phase transition in supercooled silicon.
abstract: The first-order liquid-liquid phase transition in supercooled Si is revisited by long-time first-principle molecular dynamics simulations. As the focus of the present paper, its nature is revealed by analyzing the inherent structures of low-density liquid (LDL) and high-density liquid (HDL). Our results show that it is a transition between a sp(3)-hybridization LDL and a white-tin-like HDL. This uncovers the origin of the semimetal-metal transition accompanying it and also proves that HDL is the metastable extension of high temperature equilibrium liquid into the supercooled regime. The pressure-temperature diagram of supercooled Si thus can be regarded in some respects as shifted reflection of its crystalline phase diagram.
authors.affiliation: School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, People's Republic of China.
authors.forename: G
authors.initials: G
authors.lastname: Zhao
authors.affiliation: School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, People's Republic of China.
authors.forename: Y J
authors.initials: YJ
authors.lastname: Yu
authors.affiliation: School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, People's Republic of China.
authors.forename: X M
authors.initials: XM
authors.lastname: Tan