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- W2068034416 abstract "We study the pressure dependence of the structural and electronic properties of liquid AsS by ab initio molecular dynamics simulations. We confirm that liquid AsS consists of As${}_{4}$S${}_{4}$ molecules at ambient pressure, as in the crystalline state. With increasing pressure, a structural transition from molecular to polymeric liquid occurs near 2 GPa, which is eventually followed by metallization. The pressure dependence of the density and diffusion coefficients changes qualitatively with this transition. We find that, during metallization in the polymeric phase at higher pressures, the remnants of covalent interactions between atoms play an important role in the dynamics, i.e., the As-S bond length becomes longer with increasing pressure and the diffusion coefficients have a local maximum near 5 GPa. When the pressure approaches about 15 GPa, the covalent nature of the liquid becomes quite weak. These results explain recent experiments on the pressure dependence of the viscosity." @default.
- W2068034416 created "2016-06-24" @default.
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- W2068034416 date "2011-12-20" @default.
- W2068034416 modified "2023-10-03" @default.
- W2068034416 title "Polymerization transition in liquid AsS under pressure: Anab initiomolecular dynamics study" @default.
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- W2068034416 doi "https://doi.org/10.1103/physrevb.84.224202" @default.
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