Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China
Article; Proceedings Paper
The structure of fluid Hg during the metal-non-metal transition has been modelled by Reverse Monte Carlo simulation in terms of the structural factors S(Q) measured by X-ray diffraction at SPring-8. The full region of S(Q) including S(0) was employed in the simulation so as to take the effect of fluctuation phenomenon into account. The modelling reveals that as the M-NM transition is approached, the distribution of coordination numbers, P(N), of the first-neighbor shell broadens obviously and shifts to lower values, supporting the speculation of Franz's model. Furthermore, the coordination number Ps(N), denoted for atoms with a shorter bond, changes markedly in width and average value, while much smaller is found for that of longer bond as the density decreases. The variation of P-s(N) of the atoms with the shorter bond are directly related to the M-NM transition of fluid Hg. (c) 2007 Published by Elsevier B.V.