Vote for your favorite mineral in #MinCup25! - Stibnite vs. Perovskite
It's all about how minerals interact with humans as dramatic #stibnite faces off against futuristic #perovskite.
Log InRegister
Quick Links : The Mindat ManualThe Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
Home PageAbout MindatThe Mindat ManualHistory of MindatCopyright StatusWho We AreContact UsAdvertise on Mindat
Donate to MindatCorporate SponsorshipSponsor a PageSponsored PagesMindat AdvertisersAdvertise on Mindat
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
Minerals by PropertiesMinerals by ChemistryAdvanced Locality SearchRandom MineralRandom LocalitySearch by minIDLocalities Near MeSearch ArticlesSearch GlossaryMore Search Options
Search For:
Mineral Name:
Locality Name:
Keyword(s):
 
The Mindat ManualAdd a New PhotoRate PhotosLocality Edit ReportCoordinate Completion ReportAdd Glossary Item
Mining CompaniesStatisticsUsersMineral MuseumsClubs & OrganizationsMineral Shows & EventsThe Mindat DirectoryDevice SettingsThe Mineral Quiz
Photo SearchPhoto GalleriesSearch by ColorNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Burton, Benjamin Paul, van de Walle, Axel (2012) First principles phase diagram calculations for the octahedral-interstitial system αTiOX, 0≤X≤1/2. Calphad, 39. 97-103 doi:10.1016/j.calphad.2012.09.004

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleFirst principles phase diagram calculations for the octahedral-interstitial system αTiOX, 0≤X≤1/2
JournalCalphad
AuthorsBurton, Benjamin PaulAuthor
van de Walle, AxelAuthor
Year2012 (December)Volume39
PublisherElsevier BV
DOIdoi:10.1016/j.calphad.2012.09.004Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID14974422Long-form Identifiermindat:1:5:14974422:7
GUID0
Full ReferenceBurton, Benjamin Paul, van de Walle, Axel (2012) First principles phase diagram calculations for the octahedral-interstitial system αTiOX, 0≤X≤1/2. Calphad, 39. 97-103 doi:10.1016/j.calphad.2012.09.004
Plain TextBurton, Benjamin Paul, van de Walle, Axel (2012) First principles phase diagram calculations for the octahedral-interstitial system αTiOX, 0≤X≤1/2. Calphad, 39. 97-103 doi:10.1016/j.calphad.2012.09.004
In(2012) Calphad Vol. 39. Elsevier BV

See Also

These are possibly similar items as determined by title/reference text matching only.

Burton, Benjamin Paul, van de Walle, Axel (2012) First principles phase diagram calculations for the octahedral-interstitial system ,. Calphad, 37. 151-157 doi:10.1016/j.calphad.2011.12.011
Paul Burton, Benjamin, van de Walle, Axel, T. Stokes, Harold (2012) First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrOX, 0 ≤X≤1/2. Journal of the Physical Society of Japan, 81 (1). 14004pp. doi:10.1143/jpsj.81.014004
van de Walle, Axel, Sun, Ruoshi, Hong, Qi-Jun, Kadkhodaei, Sara (2017) Software tools for high-throughput CALPHAD from first-principles data. Calphad, 58. 70-81 doi:10.1016/j.calphad.2017.05.005
Burton, B.P., van de Walle, A. (2006) First-principles phase diagram calculations for the system NaCl–KCl: The role of excess vibrational entropy. Chemical Geology, 225 (3) 222-229 doi:10.1016/j.chemgeo.2005.08.016
Burton, B.P., Sluiter, M.H.F. (2018) First principles phase diagram calculation for the 2D TMD system WS2−WTe2. Calphad, 63. 142-147 doi:10.1016/j.calphad.2018.08.001
Chinnappan, Ravi, Panigrahi, B.K., van de Walle, Axel (2016) First-principles study of phase equilibrium in Ti–V, Ti–Nb, and Ti–Ta alloys. Calphad, 54. 125-133 doi:10.1016/j.calphad.2016.07.001
Miljacic, Ljubomir, Demers, Steven, Hong, Qi-Jun, van de Walle, Axel (2015) Equation of state of solid, liquid and gaseous tantalum from first principles. Calphad, 51. 133-143 doi:10.1016/j.calphad.2015.08.005
Burton, B. P., Demers, Steve, van de Walle, A. (2011) First principles phase diagram calculations for the wurtzite-structure quasibinary systems SiC-AlN, SiC-GaN and SiC-InN. Journal of Applied Physics, 110 (2). 23507pp. doi:10.1063/1.3602149
Kunselman, Courtney, Bocklund, Brandon, van de Walle, Axel, Otis, Richard, Arróyave, Raymundo (2024) Analytically differentiable metrics for phase stability. Calphad, 86. 102705 doi:10.1016/j.calphad.2024.102705
Burton, B. P., van de Walle, A., Kattner, U. (2006) First principles phase diagram calculations for the wurtzite-structure systems AlN–GaN, GaN–InN, and AlN–InN. Journal of Applied Physics, 100 (11). 113528pp. doi:10.1063/1.2372309
Adjaoud, O., Steinle-Neumann, G., Burton, B. P., van de Walle, A. (2009) First-principles phase diagram calculations for the HfC–TiC, ZrC–TiC, and HfC–ZrC solid solutions. Physical Review B, 80 (13) doi:10.1103/physrevb.80.134112
 
and/or  
Mindat.org is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2025, except where stated. Most political location boundaries are © OpenStreetMap contributors. Mindat.org relies on the contributions of thousands of members and supporters. Founded in 2000 by Jolyon Ralph.
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
Privacy Policy - Terms & Conditions - Contact Us / DMCA issues - Report a bug/vulnerability Current server date and time: September 18, 2025 20:54:50
Go to top of page