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

被引：61

作者：

Okada, J. T. ^{[1
]}

Sit, P. H. -L. ^{[2
]}

Watanabe, Y. ^{[3
]}

Wang, Y. J. ^{[4
]}

Barbiellini, B. ^{[4
]}

Ishikawa, T. ^{[1
,8
]}

Itou, M. ^{[5
]}

Sakurai, Y. ^{[5
]}

Bansil, A. ^{[4
]}

Ishikawa, R. ^{[3
]}

Hamaishi, M. ^{[3
]}

Masaki, T. ^{[6
]}

Paradis, P. -F. ^{[1
]}

Kimura, K. ^{[7
]}

Ishikawa, T. ^{[1
,8
]}

Nanao, S. ^{[3
]}

机构：

[1] Japan Aerosp Explorat Agcy, Inst Space & Astronaut Sci, Tsukuba, Ibaraki 3058505, Japan

[2] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

[3] Univ Tokyo, Inst Ind Sci, Tokyo 1538505, Japan

[4] Northeastern Univ, Dept Phys, Boston, MA 02115 USA

[5] Japan Synchrotron Radiat Res Inst, Kobe, Hyogo 6795198, Japan

[6] Shibaura Inst Technol, Dept Mat Sci & Engn, Tokyo 1358548, Japan

[7] Univ Tokyo, Dept Adv Mat Sci, Kashiwa, Chiba 2778561, Japan

[8] RIKEN SPring 8 Ctr, Kobe, Hyogo 6795148, Japan

来源：

PHYSICAL REVIEW LETTERS | 2012年 / 108卷 / 06期

关键词：

DENSITY-FUNCTIONAL THEORY; 1ST PRINCIPLES SIMULATIONS; ELECTROSTATIC LEVITATOR; MOLECULAR-DYNAMICS; PHASE-TRANSITION; COMPTON PROFILE; SI ALLOYS; ACCURACY; WATER;

D O I：

10.1103/PhysRevLett.108.067402

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页数：4

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