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American Physical Society, Physical Review Letters, 6(108), 2012

DOI: 10.1103/physrevlett.108.067402

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

Journal article published in 2012 by J. T. Okada, P. H.-L. Sit, Y. Watanabe, Y. J. Wang, B. Barbiellini, T. Ishikawa, M. Itou, Y. Sakurai, A. Bansil, R. Ishikawa ORCID, M. Hamaishi, T. Masaki, P.-F. Paradis, K. Kimura, S. Nanao
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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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. ; Comment: 5pages, 3 postscript figures