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

J. T. Okada; P. H.L. Sit; Y. Watanabe; Y. J. Wang; B. Barbiellini; T. Ishikawa; M. Itou; Y. Sakurai; A. Bansil; R. Ishikawa; M. Hamaishi; T. Masaki; P. F. Paradis; K. Kimura; T. Ishikawa; S. Nanao

doi:10.1103/PhysRevLett.108.067402

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

J. T. Okada, P. H.L. Sit, Y. Watanabe, Y. J. Wang, B. Barbiellini, T. Ishikawa, M. Itou, Y. Sakurai, A. Bansil, R. Ishikawa, M. Hamaishi, T. Masaki, P. F. Paradis, K. Kimura, T. Ishikawa, S. Nanao

IMR - Materials Development Division

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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.

Original language	English
Article number	067402
Journal	Physical Review Letters
Volume	108
Issue number	6
DOIs	https://doi.org/10.1103/PhysRevLett.108.067402
Publication status	Published - 2012 Feb 8

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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. (2012). Persistence of covalent bonding in liquid silicon probed by inelastic x-ray scattering. Physical Review Letters, 108(6), Article 067402. https://doi.org/10.1103/PhysRevLett.108.067402

@article{be77beb3586349309d701c76702d18b3,

title = "Persistence of covalent bonding in liquid silicon probed by inelastic x-ray scattering",

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.",

author = "Okada, {J. T.} and Sit, {P. H.L.} and Y. Watanabe and Wang, {Y. J.} and B. Barbiellini and T. Ishikawa and M. Itou and Y. Sakurai and A. Bansil and R. Ishikawa and M. Hamaishi and T. Masaki and Paradis, {P. F.} and K. Kimura and T. Ishikawa and S. Nanao",

year = "2012",

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doi = "10.1103/PhysRevLett.108.067402",

language = "English",

volume = "108",

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Okada, JT, Sit, PHL, Watanabe, Y, Wang, YJ, Barbiellini, B, Ishikawa, T, Itou, M, Sakurai, Y, Bansil, A, Ishikawa, R, Hamaishi, M, Masaki, T, Paradis, PF, Kimura, K, Ishikawa, T & Nanao, S 2012, 'Persistence of covalent bonding in liquid silicon probed by inelastic x-ray scattering', Physical Review Letters, vol. 108, no. 6, 067402. https://doi.org/10.1103/PhysRevLett.108.067402

TY - JOUR

T1 - Persistence of covalent bonding in liquid silicon probed by inelastic x-ray scattering

AU - Okada, J. T.

AU - Sit, P. H.L.

AU - Watanabe, Y.

AU - Wang, Y. J.

AU - Barbiellini, B.

AU - Ishikawa, T.

AU - Itou, M.

AU - Sakurai, Y.

AU - Bansil, A.

AU - Ishikawa, R.

AU - Hamaishi, M.

AU - Masaki, T.

AU - Paradis, P. F.

AU - Kimura, K.

AU - Ishikawa, T.

AU - Nanao, S.

PY - 2012/2/8

Y1 - 2012/2/8

N2 - 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.

AB - 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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U2 - 10.1103/PhysRevLett.108.067402

DO - 10.1103/PhysRevLett.108.067402

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VL - 108

JO - Physical Review Letters

JF - Physical Review Letters

IS - 6

M1 - 067402

ER -

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

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