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Model for phase coexistence in phase transitions
KTH, Superseded Departments, Materials Science and Engineering.
KTH, Superseded Departments, Materials Science and Engineering.
2004 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 97, no 6, 961-965 p.Article in journal (Refereed) Published
Abstract [en]

We propose a general model for describing the phenomena of phase coexistence in relation to pressure induced phase transformations by means of the T-P distribution in statistical thermodynamics. Using the well-known B1-B2 transition in NaCl as a prototype, we demonstrate how phase coexistence gives rise to the changes in the bulk modulus and the equation-of-state across the transition.

Place, publisher, year, edition, pages
2004. Vol. 97, no 6, 961-965 p.
Keyword [en]
pressure-induced phase transition, phase coexistence, mean-field, potential approach, NaCl, LAPW, structural-properties, alkali-halides, ab-initio, nacl, pressure, state, equations, naf, kcl
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-23275DOI: 10.1002/qua.20003ISI: 000220395400002ScopusID: 2-s2.0-1842454617OAI: diva2:341973
QC 20100525 QC 20111025Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2011-10-25Bibliographically approved

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Ahuja, RajeevJohansson, Börje
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