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Diffusivity anomaly in modified Stillinger-Weber liquids

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dc.contributor.author Sengupta, Shiladitya
dc.contributor.author Vasisht, Vishwas V.
dc.contributor.author Sastry, Srikanth
dc.date.accessioned 2017-02-21T09:01:43Z
dc.date.available 2017-02-21T09:01:43Z
dc.date.issued 2014
dc.identifier.citation Sengupta, S; Vasisht, VV; Sastry, S, Diffusivity anomaly in modified Stillinger-Weber liquids. Journal of Chemical Physics 2014, 140 (4), 44503 http://dx.doi.org/10.1063/1.4862146 en_US
dc.identifier.citation Journal of Chemical Physics en_US
dc.identifier.citation 140 en_US
dc.identifier.citation 4 en_US
dc.identifier.issn 0021-9606
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/2536
dc.description Restricted Access en_US
dc.description.abstract By modifying the tetrahedrality (the strength of the three body interactions) in the well-known Stillinger-Weber model for silicon, we study the diffusivity of a series of model liquids as a function of tetrahedrality and temperature at fixed pressure. Previous work has shown that at constant temperature, the diffusivity exhibits a maximum as a function of tetrahedrality, which we refer to as the diffusivity anomaly, in analogy with the well-known anomaly in water upon variation of pressure at constant temperature. We explore to what extent the structural and thermodynamic changes accompanying changes in the interaction potential can help rationalize the diffusivity anomaly, by employing the Rosenfeld relation between diffusivity and the excess entropy (over the ideal gas reference value), and the pair correlation entropy, which provides an approximation to the excess entropy in terms of the pair correlation function. We find that in the modified Stillinger-Weber liquids, the Rosenfeld relation works well above the melting temperatures but exhibits deviations below, with the deviations becoming smaller for smaller tetrahedrality. Further we find that both the excess entropy and the pair correlation entropy at constant temperature go through maxima as a function of the tetrahedrality, thus demonstrating the close relationship between structural, thermodynamic, and dynamical anomalies in the modified Stillinger-Weber liquids. (C) 2014 AIP Publishing LLC. en_US
dc.description.uri 1089-7690 en_US
dc.description.uri http://dx.doi.org/10.1063/1.4862146 en_US
dc.language.iso English en_US
dc.publisher American Institute of Physics en_US
dc.rights @American Institute of Physics, 2014 en_US
dc.subject Physical Chemistry en_US
dc.subject Atomic, Molecular & Chemical Physics en_US
dc.subject Universal Scaling Law en_US
dc.subject Configurational Entropy en_US
dc.subject Computer-Simulation en_US
dc.subject Supercooled Silicon en_US
dc.subject Systems en_US
dc.subject Water en_US
dc.subject Transport en_US
dc.subject Density en_US
dc.subject Order en_US
dc.title Diffusivity anomaly in modified Stillinger-Weber liquids en_US
dc.type Article en_US


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