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.
Keywords
covalent bonding, liquid silicon, x-ray scattering, Car-Parrinello molecular dynamics simulations
Subject Categories
X-rays - Scattering, Silicon
Disciplines
Physics
Publisher
American Physical Society
Publication Date
2-8-2012
Rights Information
Copyright 2012 American Physical Society.
Rights Holder
American Physical Society
Recommended Citation
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.; and Nanao, S., "Persistence of covalent bonding in liquid silicon probed by inelastic x-ray scattering" (2012). Physics Faculty Publications. Paper 415.
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Notes
Originally published in Physical Review Letters v.108 (2012): 067402. DOI: 10.1103/PhysRevLett.108.067402