First-principles calculations and thermodynamic modeling of the Sn-Sr and Mg-Sn-Sr systems

Bi Cheng Zhou; Shun Li Shang; Zi Kui Liu

doi:10.1016/j.calphad.2014.04.003

First-principles calculations and thermodynamic modeling of the Sn-Sr and Mg-Sn-Sr systems

Bi Cheng Zhou, Shun Li Shang, Zi Kui Liu

Materials Science and Engineering

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

23 Scopus citations

Abstract

Thermodynamic modeling of the Sn-Sr binary system and the Mg-Sn-Sr ternary system is carried out by means of the CALPHAD approach in combination with available experimental data in the literature and first-principles calculations in the present work. The finite temperature thermodynamic properties of the compounds in the Sn-Sr system and the MgSnSr ternary compound are predicted using the quasi-harmonic phonon calculations and the Debye model with inputs from first-principles calculations. The associate solution model is used to describe the short-range ordering behavior in the liquid phase. Combined with the previously modeled Mg-Sn and Mg-Sr binary systems in the literature, the thermodynamic modeling of the Mg-Sn-Sr system is performed.

Original language	English (US)
Pages (from-to)	237-248
Number of pages	12
Journal	Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume	46
DOIs	https://doi.org/10.1016/j.calphad.2014.04.003
State	Published - Sep 2014

All Science Journal Classification (ASJC) codes

General Chemistry
General Chemical Engineering
Computer Science Applications

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10.1016/j.calphad.2014.04.003

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@article{f829054504ff468bad87a8c3b5c35f34,

title = "First-principles calculations and thermodynamic modeling of the Sn-Sr and Mg-Sn-Sr systems",

abstract = "Thermodynamic modeling of the Sn-Sr binary system and the Mg-Sn-Sr ternary system is carried out by means of the CALPHAD approach in combination with available experimental data in the literature and first-principles calculations in the present work. The finite temperature thermodynamic properties of the compounds in the Sn-Sr system and the MgSnSr ternary compound are predicted using the quasi-harmonic phonon calculations and the Debye model with inputs from first-principles calculations. The associate solution model is used to describe the short-range ordering behavior in the liquid phase. Combined with the previously modeled Mg-Sn and Mg-Sr binary systems in the literature, the thermodynamic modeling of the Mg-Sn-Sr system is performed.",

author = "Zhou, \{Bi Cheng\} and Shang, \{Shun Li\} and Liu, \{Zi Kui\}",

note = "Funding Information: The present work is funded by the National Science Foundation (NSF), United States through Grant no. DMR-1006557 . 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 . The calculations were also carried out on the CyberStar cluster funded by NSF through Grant OCI-0821527 . We greatly appreciated Dr. Shuhong Liu for sending us their published thermodynamic database of the Sn−Sr system. Bi-Cheng Zhou would like to thank Dr. Yi Wang for teaching him to use his Yphon code and thank Dr. Greta Lindwall for her helpful discussion. ",

year = "2014",

month = sep,

doi = "10.1016/j.calphad.2014.04.003",

language = "English (US)",

volume = "46",

pages = "237--248",

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

issn = "0364-5916",

publisher = "Elsevier Ltd",

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AU - Zhou, Bi Cheng

AU - Shang, Shun Li

AU - Liu, Zi Kui

N1 - Funding Information: The present work is funded by the National Science Foundation (NSF), United States through Grant no. DMR-1006557 . 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 . The calculations were also carried out on the CyberStar cluster funded by NSF through Grant OCI-0821527 . We greatly appreciated Dr. Shuhong Liu for sending us their published thermodynamic database of the Sn−Sr system. Bi-Cheng Zhou would like to thank Dr. Yi Wang for teaching him to use his Yphon code and thank Dr. Greta Lindwall for her helpful discussion.

PY - 2014/9

Y1 - 2014/9

N2 - Thermodynamic modeling of the Sn-Sr binary system and the Mg-Sn-Sr ternary system is carried out by means of the CALPHAD approach in combination with available experimental data in the literature and first-principles calculations in the present work. The finite temperature thermodynamic properties of the compounds in the Sn-Sr system and the MgSnSr ternary compound are predicted using the quasi-harmonic phonon calculations and the Debye model with inputs from first-principles calculations. The associate solution model is used to describe the short-range ordering behavior in the liquid phase. Combined with the previously modeled Mg-Sn and Mg-Sr binary systems in the literature, the thermodynamic modeling of the Mg-Sn-Sr system is performed.

AB - Thermodynamic modeling of the Sn-Sr binary system and the Mg-Sn-Sr ternary system is carried out by means of the CALPHAD approach in combination with available experimental data in the literature and first-principles calculations in the present work. The finite temperature thermodynamic properties of the compounds in the Sn-Sr system and the MgSnSr ternary compound are predicted using the quasi-harmonic phonon calculations and the Debye model with inputs from first-principles calculations. The associate solution model is used to describe the short-range ordering behavior in the liquid phase. Combined with the previously modeled Mg-Sn and Mg-Sr binary systems in the literature, the thermodynamic modeling of the Mg-Sn-Sr system is performed.

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JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

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ER -

First-principles calculations and thermodynamic modeling of the Sn-Sr and Mg-Sn-Sr systems

Abstract

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