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Constitutional and thermal defects in D019-SnTi3

C. Colinet, J. C. Tedenac, S. Fries

Intermetallics, 16, 923-932, (2008)

DOI: doi:10.1016/j.intermet.2008.04.007

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Vacancy and antisite defect formation energies in D019-SnTi3 are calculated by an ab initio approach. Based on a statistical-thermodynamic model, the defect concentrations are calculated as function of temperature and deviation from stoichiometry. The constitutional defects are antisite Sn atoms and antisite Ti atoms in Sn-rich and Ti-rich SnTi3, respectively. The dominant thermal defects are composed of two antisites for stoichiometric alloys. For Sn-rich D019-SnTi3 alloys, the thermal defect is an interbranch where one antisite Sn atom is replaced by four Ti vacancies. For Ti-rich D019-SnTi3 alloys, the thermal defect is a five point defect comprising one antisite Ti and four Ti vacancies. The effective defect formation enthalpies are derived for different concentration regions of D019-SnTi3. The Gibbs energy as well as the Sn and Ti chemical potentials in the D019-SnTi3 are obtained as function of composition for various temperatures. The extension of the one phase domain of D019-SnTi3 in the Sn–Ti phase diagram is discussed.

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{"type":"booklet", "name":"c.colinet20081", "author":"C. Colinet and J. C. Tedenac and S. Fries", "title":"Constitutional and thermal defects in D0$_19$SnTi$_3$", "journal":"Intermetallics", "volume":"16", "OPTnumber":"7", "OPTmonth":"1", "year":"2008", "OPTpages":"923-932", "OPTnote":"", "OPTkey":"intermetallics; phase diagrams; point defects; site occupancy; ab initio calculations", "DOI":"doi:10.1016/j.intermet.2008.04.007"}
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