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Energy dispersive X-ray diffraction and reverse Monte Carlo structural study of liquid gallium under pressure

Yagafarov, O.; Katayama, Yoshinori; Brazhkin, V. V.*; Lyapin, A. G.*; Saito, Hiroyuki

The structure of liquid gallium has been studied along the melting curve from 0.64 GPa to 5.6 GPa by the energy dispersive X-ray diffraction technique with subsequent modeling of experimental data by the reverse Monte Carlo (RMC) method. Analysis of the structure factor ${it S(Q)}$ and radial distribution function ${it g(r)}$ shows that anisotropic local structure of liquid Ga deviates from the simple hard-sphere-like liquid metal-like. Whereas the 3rd and 4th coordination shell positions and the reverse 1st maximum of ${it S(Q)}$ demonstrate pressure dependencies close to a uniform compression scaled by the (${it $frac{V}{V_{0}}$}$)$$^{1/3}$$ volume relation, the positions of the 1st (especially) and 2nd coordination spheres have more flat pressure dependencies. At the same time, the first and second coordination numbers increase: the first coordination number starts from 10-10.5 and increases by $$approx$$5% in the studied pressure interval. This indicates that liquid gallium contraction is non-uniform and the local structure changes with pressure increase. Analysis of the radial distribution function ${it g(r)}$ by a distorted-crystalline model shows that at lower pressures liquid consists of two species similar to the solid GaI and GaII structures. The fraction of GaI-like part is about 0.2$$pm$$0.05 at 0.64 GPa and gradually decrease under pressure to zero at estimated 7.5$$pm$$0.5 GPa.

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Category:Materials Science, Multidisciplinary

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