Persistence of covalent bonding in liquid silicon probed by inelastic x-ray scattering

Phys Rev Lett. 2012 Feb 10;108(6):067402. doi: 10.1103/PhysRevLett.108.067402. Epub 2012 Feb 8.

Abstract

Metallic liquid silicon at 1787 K is investigated using x-ray Compton scattering. An excellent agreement is found between the measurements and the corresponding Car-Parrinello molecular dynamics simulations. Our results show persistence of covalent bonding in liquid silicon and provide support for the occurrence of theoretically predicted liquid-liquid phase transition in supercooled liquid states. The population of covalent bond pairs in liquid silicon is estimated to be 17% via a maximally localized Wannier function analysis. Compton scattering is shown to be a sensitive probe of bonding effects in the liquid state.