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

J. T. Okada, P. H.L. Sit, Y. Watanabe, Y. J. Wang, B. Barbiellini, T. Ishikawa, M. Itou, Y. Sakurai, A. Bansil, R. Ishikawa, M. Hamaishi, T. Masaki, P. F. Paradis, K. Kimura, T. Ishikawa, S. Nanao

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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.

Original languageEnglish
Article number067402
JournalPhysical Review Letters
Volume108
Issue number6
DOIs
Publication statusPublished - 2012 Feb 8

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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    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., Ishikawa, T., & Nanao, S. (2012). Persistence of covalent bonding in liquid silicon probed by inelastic x-ray scattering. Physical Review Letters, 108(6), [067402]. https://doi.org/10.1103/PhysRevLett.108.067402