Please use this identifier to cite or link to this item:
Title: Nesting of thermodynamic, structural, and dynamic anomalies in liquid silicon
Authors: Vasisht, Vishwas V.
Mathew, John
Sengupta, Shiladitya
Sastry, Srikanth
Keywords: Physical Chemistry
Atomic, Molecular & Chemical Physics
Universal Scaling Law
Supercooled Water
Issue Date: 2014
Publisher: American Institute of Physics
Citation: Vasisht, 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
Journal of Chemical Physics
Abstract: Anomalous 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.
Description: Restricted Access
ISSN: 0021-9606
Appears in Collections:Research Articles (Srikanth Sastry)

Files in This Item:
File Description SizeFormat 
  Restricted Access
1.07 MBAdobe PDFView/Open Request a copy

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.