Persistence of covalent bonding in liquid silicon probed by inelastic x-ray scattering |
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| 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 Ishikawa T Nanao S |
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| Institution: | Institute of Space and Astronautical Science, Japan Aerospace Exploration Agency, Tsukuba, Ibaraki, Japan. |
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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. |
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