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

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 t...

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Bibliographic Details
Published in:Physical review letters 2012-02, Vol.108 (6), p.067402-067402, Article 067402
Main 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, Nanao, S
Format: Article
Language:English
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Summary: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.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.108.067402