First-principles calculations and thermodynamic modeling of Cs-In system

Sung Hoon Lee; Zi Kui Liu

doi:10.1016/j.calphad.2010.01.005

First-principles calculations and thermodynamic modeling of Cs-In system

Sung Hoon Lee, Zi Kui Liu

Research output: Contribution to journal › Article › peer-review

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Abstract

Thermodynamic description of the Cs-In system has been developed by the CALPHAD modeling combined with first-principles calculations. From first-principles calculations, the enthalpies of formation of CsIn₃ and Cs₂In₃ are predicted to be -14.76 and -16.79 kJ/mol atom, respectively. With these enthalpies of formation and phase equilibrium data, Gibbs energy functions of individual phases in the Cs-In system have been evaluated. The calculated phase diagram of the Cs-In system is compared with the experimental one showing good agreement with each other.

Original language	English (US)
Pages (from-to)	134-137
Number of pages	4
Journal	Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume	34
Issue number	1
DOIs	https://doi.org/10.1016/j.calphad.2010.01.005
State	Published - Mar 2010

All Science Journal Classification (ASJC) codes

Chemistry(all)
Chemical Engineering(all)
Computer Science Applications

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10.1016/j.calphad.2010.01.005

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title = "First-principles calculations and thermodynamic modeling of Cs-In system",

abstract = "Thermodynamic description of the Cs-In system has been developed by the CALPHAD modeling combined with first-principles calculations. From first-principles calculations, the enthalpies of formation of CsIn3 and Cs2In3 are predicted to be -14.76 and -16.79 kJ/mol atom, respectively. With these enthalpies of formation and phase equilibrium data, Gibbs energy functions of individual phases in the Cs-In system have been evaluated. The calculated phase diagram of the Cs-In system is compared with the experimental one showing good agreement with each other.",

author = "Lee, {Sung Hoon} and Liu, {Zi Kui}",

note = "Funding Information: This work is funded by the National Science Foundation (NSF) through grant DMR-0510180. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University, supported by the Materials Simulation Center and the Research Computing and Cyberinfrastructure unit at the Pennsylvania State University. We would also like to thank Venkateswara Rao Manga, in our Phases Research Lab, for stimulating discussions and critical reading of this manuscript and others. Copyright: Copyright 2010 Elsevier B.V., All rights reserved.",

year = "2010",

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doi = "10.1016/j.calphad.2010.01.005",

language = "English (US)",

volume = "34",

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journal = "Calphad: Computer Coupling of Phase Diagrams and Thermochemistry",

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N1 - Funding Information: This work is funded by the National Science Foundation (NSF) through grant DMR-0510180. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University, supported by the Materials Simulation Center and the Research Computing and Cyberinfrastructure unit at the Pennsylvania State University. We would also like to thank Venkateswara Rao Manga, in our Phases Research Lab, for stimulating discussions and critical reading of this manuscript and others. Copyright: Copyright 2010 Elsevier B.V., All rights reserved.

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N2 - Thermodynamic description of the Cs-In system has been developed by the CALPHAD modeling combined with first-principles calculations. From first-principles calculations, the enthalpies of formation of CsIn3 and Cs2In3 are predicted to be -14.76 and -16.79 kJ/mol atom, respectively. With these enthalpies of formation and phase equilibrium data, Gibbs energy functions of individual phases in the Cs-In system have been evaluated. The calculated phase diagram of the Cs-In system is compared with the experimental one showing good agreement with each other.

AB - Thermodynamic description of the Cs-In system has been developed by the CALPHAD modeling combined with first-principles calculations. From first-principles calculations, the enthalpies of formation of CsIn3 and Cs2In3 are predicted to be -14.76 and -16.79 kJ/mol atom, respectively. With these enthalpies of formation and phase equilibrium data, Gibbs energy functions of individual phases in the Cs-In system have been evaluated. The calculated phase diagram of the Cs-In system is compared with the experimental one showing good agreement with each other.

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First-principles calculations and thermodynamic modeling of Cs-In system

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