The accuracy of standard enthalpies and entropies for phases of petrological interest derived from density-functional calculations-Reference-Cited by-同舟云学术

The accuracy of standard enthalpies and entropies for phases of petrological interest derived from density-functional calculations

Published:2018-10-16 Issue:11 Volume:173 Page:
ISSN:0010-7999
Container-title:Contributions to Mineralogy and Petrology
language:en
Short-container-title:Contrib Mineral Petrol

Author:

Benisek Artur^ORCID,Dachs Edgar

Funder

Austrian Science Fund

Publisher

Springer Science and Business Media LLC

Subject

Geochemistry and Petrology,Geophysics

Link

http://link.springer.com/article/10.1007/s00410-018-1514-x/fulltext.html

Reference35 articles.

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2. Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98:5648–5652

3. Belmonte D (2017) First principles thermodynamics of minerals at HP–HT conditions: MgO as a prototypical material. Minerals. https://doi.org/10.3390/min7100183

4. Benisek A, Dachs E (2012) A relationship to estimate the excess entropy of mixing: application in silicate solid solutions and binary alloys. J Alloys Compd 527:127–131

5. Benisek A, Dachs E (2017) Can density-functional calculations deliver accurate heats of formation for materials relevant in Geosciences? Meeting of the DMG, GeoBremen

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