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Belmonte, D., Ottonello, G., Zuccolini, M. Vetuschi (2017) Ab initio-assisted assessment of the CaO-SiO2 system under pressure. Calphad, 59. 12-30 doi:10.1016/j.calphad.2017.07.009

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Reference TypeJournal (article/letter/editorial)
TitleAb initio-assisted assessment of the CaO-SiO2 system under pressure
JournalCalphad
AuthorsBelmonte, D.Author
Ottonello, G.Author
Zuccolini, M. VetuschiAuthor
Year2017 (December)Volume59
PublisherElsevier BV
DOIdoi:10.1016/j.calphad.2017.07.009Search in ResearchGate
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Mindat Ref. ID14975046Long-form Identifiermindat:1:5:14975046:4
GUID0
Full ReferenceBelmonte, D., Ottonello, G., Zuccolini, M. Vetuschi (2017) Ab initio-assisted assessment of the CaO-SiO2 system under pressure. Calphad, 59. 12-30 doi:10.1016/j.calphad.2017.07.009
Plain TextBelmonte, D., Ottonello, G., Zuccolini, M. Vetuschi (2017) Ab initio-assisted assessment of the CaO-SiO2 system under pressure. Calphad, 59. 12-30 doi:10.1016/j.calphad.2017.07.009
In(2017) Calphad Vol. 59. Elsevier BV

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Ottonello, G., Vetuschi Zuccolini, M., Civalleri, B. (2009) Thermo-chemical and thermo-physical properties of stishovite: An ab-initio all-electron investigation. Calphad, 33 (3) 457-468 doi:10.1016/j.calphad.2009.01.003
Vetuschi Zuccolini, M., Ottonello, G., Belmonte, D. (2011) Ab-initio assessment of conventional standard-state thermodynamic properties of geochemically relevant gaseous and aqueous species. Computers & Geosciences, 37 (5) 646-661 doi:10.1016/j.cageo.2010.03.024
Belmonte, Donato, Ottonello, Giulio, Zuccolini, Marino Vetuschi, Attene, Marco (2017) The system MgO-Al2O3-SiO2 under pressure: A computational study of melting relations and phase diagrams. Chemical Geology, 461. 54-64 doi:10.1016/j.chemgeo.2016.11.011
Ottonello, G., Attene, M., Ameglio, D., Belmonte, D., Zuccolini, M. Vetuschi, Natali, M. (2013) Thermodynamic investigation of the CaO–Al2O3–SiO2 system at high P and T through polymer chemistry and convex-hull techniques. Chemical Geology, 346. 81-92 doi:10.1016/j.chemgeo.2012.09.018
Ottonello, G., Zuccolini, M. Vetuschi, Belmonte, D. (2010) The vibrational behavior of silica clusters at the glass transition: Ab initio calculations and thermodynamic implications. The Journal of Chemical Physics, 133 (10). 104508pp. doi:10.1063/1.3483195
Belmonte, D., Ottonello, G., Zuccolini, M. Vetuschi (2013) Melting of α-Al2O3 and vitrification of the undercooled alumina liquid: Ab initio vibrational calculations and their thermodynamic implications. The Journal of Chemical Physics, 138 (6). 64507pp. doi:10.1063/1.4790612
Ottonello, G., Civalleri, B., Ganguly, J., Perger, W.F., Belmonte, D., Vetuschi Zuccolini, M. (2010) Thermo-chemical and thermo-physical properties of the high-pressure phase anhydrous B (Mg14Si5O24): An ab-initio all-electron investigation. American Mineralogist, 95 (4) 563-573 doi:10.2138/am.2010.3368
Ottonello, G., Vetuschi Zuccolini, M. (2005) Ab initio thermochemistry of some geochemically relevant molecules in the system Cr-O-H-Cl. Geochimica et Cosmochimica Acta, 69 (14) 3505-3518 doi:10.1016/j.gca.2005.02.012
Ottonello, G., Vetuschi Zuccolini, M. (2008) The iron-isotope fractionation dictated by the carboxylic functional: An ab-initio investigation. Geochimica et Cosmochimica Acta, 72 (24) 5920-5934 doi:10.1016/j.gca.2008.09.027
Belmonte, D., Ottonello, G., Zuccolini, M. V. (2014) Ab initio thermodynamic and thermophysical properties of sapphirine end-members in the join Mg4Al8Si2O20-Mg3Al10SiO20. American Mineralogist, 99 (7) 1449-1461 doi:10.2138/am.2014.4833
Belmonte, Donato, Gatti, Carlo, Ottonello, Giulio, Richet, Pascal, Vetuschi Zuccolini, Marino (2016) Ab Initio Thermodynamic and Thermophysical Properties of Sodium Metasilicate, Na2SiO3, and Their Electron-Density and Electron-Pair-Density Counterparts. The Journal of Physical Chemistry A, 120 (44). 8881-8895 doi:10.1021/acs.jpca.6b08676
 
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