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

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.

preprint2012arXivOpen access
J. T. OkadaP. H. -L. SitY. WatanabeY. J. WangB. BarbielliniT. IshikawaM. ItouY. SakuraiA. BansilR. IshikawaM. HamaishiT. MasakiP. -F. ParadisK. KimuraS. Nanao
cond-mat.mtrl-sci
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J. T. OkadaP. H. -L. SitY. WatanabeY. J. WangB. BarbielliniT. IshikawaM. ItouY. SakuraiA. BansilR. IshikawaM. HamaishiT. MasakiP. -F. ParadisK. KimuraS. Nanao

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