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dc.contributor.authorVasisht, Vishwas V.
dc.contributor.authorMathew, John
dc.contributor.authorSengupta, Shiladitya
dc.contributor.authorSastry, Srikanth
dc.identifier.citationVasisht, VV; Mathew, J; Sengupta, S; Sastry, S, Nesting of thermodynamic, structural, and dynamic anomalies in liquid silicon. Journal of Chemical Physics 2014, 141 (12), 124501
dc.identifier.citationJournal of Chemical Physicsen_US
dc.descriptionRestricted Accessen_US
dc.description.abstractAnomalous behaviour in density, diffusivity, and structural order is investigated for silicon modeled by the Stillinger-Weber potential by performing molecular dynamics simulations. As previously reported in the case of water [J. R. Errington and P. G. Debenedetti, Nature (London) 409, 318 (2001)] and silica [M. S. Shell, P. G. Debenedetti, and A. Z. Panagiotopoulos, Phys. Rev. E 66, 011202 (2002)], a cascading of thermodynamic, dynamic, and structural anomalous regions is also observed in liquid silicon. The region of structural anomaly includes the region of diffusivity anomaly, which in turn encompasses the region of density anomaly (which is unlike water but similar to silica). In the region of structural anomaly, a tight correlation between the translational and tetrahedrality order parameter is found, but the correlation is weaker when a local orientational order parameter (q(3)) is used as a measure of tetrahedrality. The total excess entropy and the pair correlation entropy are computed across the phase diagram and the correlation between the excess entropy and the regions of anomalies in the phase diagram of liquid silicon is examined. Scaling relations associating the excess entropy with the diffusion coefficient show considerable deviation from the quasi-universal behaviour observed in hard-sphere and Lennard-Jones liquids and some liquid metals. Excess entropy based criteria for diffusivity and structural anomalies fail to capture the observed regions of anomaly. (C) 2014 AIP Publishing LLC.en_US
dc.publisherAmerican Institute of Physicsen_US
dc.rights@American Institute of Physics, 2014en_US
dc.subjectPhysical Chemistryen_US
dc.subjectAtomic, Molecular & Chemical Physicsen_US
dc.subjectUniversal Scaling Lawen_US
dc.subjectSupercooled Wateren_US
dc.titleNesting of thermodynamic, structural, and dynamic anomalies in liquid siliconen_US
Appears in Collections:Research Articles (Srikanth Sastry)

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