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1.
Phys Rev Lett ; 114(17): 177401, 2015 May 01.
Artigo em Inglês | MEDLINE | ID: mdl-25978262

RESUMO

Bonding characteristics of liquid boron at 2500 K are studied by using high-resolution Compton scattering. An excellent agreement is found between the measurements and the corresponding Car-Parrinello molecular dynamics simulations. Covalent bond pairs are clearly shown to dominate in liquid boron along with the coexistence of diffuse pairs. Our study reveals the complex bonding pattern of liquid boron and gives insight into the unusual properties of this high-temperature liquid.

2.
Phys Rev Lett ; 108(6): 067402, 2012 Feb 10.
Artigo em Inglês | MEDLINE | ID: mdl-22401121

RESUMO

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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