Persistence of Covalent Bonding in Liquid Silicon Probed by Inelastic X-ray Scattering

Authors :: Okada, J. T.
Sit, P. H. -L.
Watanabe, Y.
Wang, Y. J.
Barbiellini, B.
Ishikawa, T.
Itou, M.
Sakurai, Y.
Bansil, A.
Ishikawa, R.
Hamaishi, M.
Masaki, T.
Paradis, P. -F.
Kimura, K.
Nanao, S.
Source :: Phys. Rev. Lett. 108, 067402 (2012)
Publication Year :: 2012
Abstract: Metallic liquid silicon at 1787K 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.<br />Comment: 5pages, 3 postscript figures

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