Thermodynamic modeling of Mg-Ca-Ce system by combining first-principles and CALPHAD method

Hui Zhang; Yi Wang; Shunli Shang; Long Qing Chen; Zi Kui Liu

doi:10.1016/j.jallcom.2007.09.020

Thermodynamic modeling of Mg-Ca-Ce system by combining first-principles and CALPHAD method

Hui Zhang
, Yi Wang
, Shunli Shang
, Long Qing Chen
, Zi Kui Liu

Materials Science and Engineering

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

26 Scopus citations

Abstract

Thermodynamic assessments of the Ca-Ce and Ce-Mg binary systems were carried out by means of the CALPHAD approach complemented by first-principles calculations. The thermodynamic description for the Mg-Ca-Ce system was obtained by combining the derived databases of the Ca-Ce and Ce-Mg systems in the present work with that of the Ca-Mg system from the literature.

Original language	English (US)
Pages (from-to)	294-301
Number of pages	8
Journal	Journal of Alloys and Compounds
Volume	463
Issue number	1-2
DOIs	https://doi.org/10.1016/j.jallcom.2007.09.020
State	Published - Sep 8 2008

All Science Journal Classification (ASJC) codes

Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/j.jallcom.2007.09.020

Cite this

@article{d314d1af6faa40dcb0bd09a2502d7864,

title = "Thermodynamic modeling of Mg-Ca-Ce system by combining first-principles and CALPHAD method",

abstract = "Thermodynamic assessments of the Ca-Ce and Ce-Mg binary systems were carried out by means of the CALPHAD approach complemented by first-principles calculations. The thermodynamic description for the Mg-Ca-Ce system was obtained by combining the derived databases of the Ca-Ce and Ce-Mg systems in the present work with that of the Ca-Mg system from the literature.",

author = "Hui Zhang and Yi Wang and Shunli Shang and Chen, \{Long Qing\} and Liu, \{Zi Kui\}",

note = "Funding Information: This work is funded by the National Science Foundation (NSF) through Grant Nos. DMR-0205232 and DMR-0510180 and the United States Automotive Materials Partnership (USAMP), in whole or in part, by Department of Energy Cooperative Agreement No. DE-FC05-02OR22910. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported in part by the NSF grants (DMR-9983532, DMR-0122638 and DMR-0205232) and in part by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University. We would also like to thank Dr. Bob R. Powell at GM for his critical reading of the manuscript and Dr. Raymundo Arroyave, Dr. Tao Wang and Dr. Dongwon Shin in our Phases Research Lab for stimulating discussions. ",

year = "2008",

month = sep,

day = "8",

doi = "10.1016/j.jallcom.2007.09.020",

language = "English (US)",

volume = "463",

pages = "294--301",

journal = "Journal of Alloys and Compounds",

issn = "0925-8388",

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TY - JOUR

T1 - Thermodynamic modeling of Mg-Ca-Ce system by combining first-principles and CALPHAD method

AU - Zhang, Hui

AU - Wang, Yi

AU - Shang, Shunli

AU - Chen, Long Qing

AU - Liu, Zi Kui

N1 - Funding Information: This work is funded by the National Science Foundation (NSF) through Grant Nos. DMR-0205232 and DMR-0510180 and the United States Automotive Materials Partnership (USAMP), in whole or in part, by Department of Energy Cooperative Agreement No. DE-FC05-02OR22910. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported in part by the NSF grants (DMR-9983532, DMR-0122638 and DMR-0205232) and in part by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University. We would also like to thank Dr. Bob R. Powell at GM for his critical reading of the manuscript and Dr. Raymundo Arroyave, Dr. Tao Wang and Dr. Dongwon Shin in our Phases Research Lab for stimulating discussions.

PY - 2008/9/8

Y1 - 2008/9/8

N2 - Thermodynamic assessments of the Ca-Ce and Ce-Mg binary systems were carried out by means of the CALPHAD approach complemented by first-principles calculations. The thermodynamic description for the Mg-Ca-Ce system was obtained by combining the derived databases of the Ca-Ce and Ce-Mg systems in the present work with that of the Ca-Mg system from the literature.

AB - Thermodynamic assessments of the Ca-Ce and Ce-Mg binary systems were carried out by means of the CALPHAD approach complemented by first-principles calculations. The thermodynamic description for the Mg-Ca-Ce system was obtained by combining the derived databases of the Ca-Ce and Ce-Mg systems in the present work with that of the Ca-Mg system from the literature.

UR - https://www.scopus.com/pages/publications/48949118690

UR - https://www.scopus.com/pages/publications/48949118690#tab=citedBy

U2 - 10.1016/j.jallcom.2007.09.020

DO - 10.1016/j.jallcom.2007.09.020

M3 - Article

AN - SCOPUS:48949118690

SN - 0925-8388

VL - 463

SP - 294

EP - 301

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

IS - 1-2

ER -

Thermodynamic modeling of Mg-Ca-Ce system by combining first-principles and CALPHAD method

Abstract

All Science Journal Classification (ASJC) codes

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