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A rational approach to IrPTe – DFT and CalPhaD studies on phase stability, formation and structure of IrPTe

Pielnhofer, F., Schöneich, Michael, Lorenz, T., Yan, W., Nilges, Tom, Weihrich, Richard and Schmidt, Peer (2015) A rational approach to IrPTe – DFT and CalPhaD studies on phase stability, formation and structure of IrPTe. Z. Anorg. Allg. Chem. 641, pp. 1099-1105.

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Abstract

Phase formation, stability, crystal and electronic structures of IrPTe are investigated from experiment and quantum chemical calculations. The phase formation is studied from thermodynamic data and CalPhaD modeling. Applying a high-temperature gas-balance a formation pathway for IrPTe is studied from the elements and the binary parent compounds IrTe2 and IrP2. The obtained paracostibite (CoSbS) ...

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Item type:Article
Date:2015
Institutions:Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich
Identification Number:
ValueType
10.1002/zaac.201500149DOI
Keywords:Phase stability;Density functional calculations;Gas balance;Thermodynamic modelling;Structure prediction
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:31991
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