Effect of octupole-octupole interactions on the thermodynamic stability of the low-pressure crystalline state of SnI4 molecular crystals

Solid State Communications

Volumn 132, Issue 5, 2004, Pages 305-308

  Fuchizaki, Kazuhiro ^a   Nagai, Kenzo ^a  

^a EHIME UNIVERSITY   (Japan)

Author keywords

A. Molecular crystals; D. Melting; D. Thermodynamic properties; E. Molecular dynamics simulations

Indexed keywords

ATMOSPHERIC PRESSURE; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; HAMILTONIANS; IODINE; MATHEMATICAL MODELS; MELTING; MOLECULAR DYNAMICS; PRESSURE EFFECTS; SYNCHROTRONS; THERMAL EFFECTS; THERMODYNAMIC PROPERTIES; THERMODYNAMIC STABILITY; VECTORS; X RAY DIFFRACTION ANALYSIS;

DESTABILIZATIONS; INTERMOLECULAR INTERACTIONS; MELTING POINTS; MOLECULAR DYNAMICS SIMULATIONS;

MOLECULAR CRYSTALS;

EID: 4544376934     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssc.2004.08.003     Document Type: Article

References (17)

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11. The melting curves were delineated by fitting the calculated points to quadratic curves. As a check for the internal consistency of the simulation results, we verified that the slope of the melting curve satisfies the Clapeyron-Clausius relationship. (See, for example, F. Reif, Fundamentals of Statistical and Thermal Physics McGraw-Hill, New York, 1965, p. 304.) In this relationship, the change in volume upon melting was directly observable, whereas the change in the total potential energy upon melting was substituted for the latent heat.
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16. At room temperature, the deformation of the molecule was suggested from XAFS measurements at pressures above 9 GPa. See (a) F. Wang, R. Ingalls, in: W.A. Trzeciakowski (Ed.), High Pressure Science and Technology, World Scientific, Singapore, 1996, p. 289.(b) However, these data are not considered reliable today, as molecular dissociation is known to be in progress at this pressure; N. Hamaya et al., to be submitted.
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