Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 132, Issue 23, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3439593
Keywords
beryllium compounds; diffusion; entropy; germanium compounds; melting; molecular dynamics method; silicon compounds; water
Funding
- Department of Science and Technology, New Delhi
- Indian Institute of Technology, New Delhi
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Molecular dynamics simulations of the Oeffner-Elliot model of germania (GeO2) are performed to identify nested regions of anomalous behavior in structural order, diffusivity, and pair entropy in the density-temperature plane, analogous to that seen in BeF2, SiO2, and H2O. The decreasing constraint of local tetrahedrality in GeO2, compared to SiO2 and BeF2, substantially lowers the onset temperatures for anomalous behavior relative to the experimental melting temperatures (T-m). Germania resembles water, more strongly than the ionic melts, in terms of temperatures for onset of anomalous behavior as well as in the order maps; for example, the structural anomaly sets in at 3.42T(m) in BeF2, 3.09T(m) in SiO2, 1.43T(m) in GeO2, and 1.21T(m) in H2O. The detailed shapes of the anomalous regimes vary for different systems but the relative temperatures of onset for different anomalies are very similar in the different systems. The pair correlation entropy is shown to be a crucial and experimentally accessible quantity for relating structure, entropy, and diffusivity that could be potentially useful for a large class of inorganic ionic liquids. (C) 2010 American Institute of Physics. [doi:10.1063/1.3439593]
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