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

ORAL

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.

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Authors

  • Junpei Okada

    • Japan Aerospace Exploration Agency (ISAS/JAXA)

  • P. Sit

    • Princeton U.

  • Y.J. Wang

    • Northeastern U.

  • B. Barbiellini

    • Northeastern U.

  • Y. Watanabe

    • U. Tokyo (JAPAN)

  • A. Bansil

    • Northeastern U.

  • Y. Sakurai

    • JASRI/SPring-8 (JAPAN)

  • M. Itou

    • JASRI/SPring-8

  • T. Ishikawa

    • ISAS/JAXA

  • K. Kimura

    • U.Tokyo

  • P. Paradis

    • ISAS/JAXA

  • S. Nanao

    • U.Tokyo