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

被引：19

作者：

Zhang, Hui ^{[1
]}

Wang, Yi ^{[1
]}

Shang, Shunli ^{[1
]}

Chen, Long-Qing ^{[1
]}

Liu, Zi-Kui ^{[1
]}

机构：

[1] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2008年 / 463卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

Mg-Ca-Ce; phase equilibrium; first-principles; CALPHAD;

D O I：

10.1016/j.jallcom.2007.09.020

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：294 / 301

页数：8

共 50 条

[1] Thermodynamic modeling of Mg-Ca-Ce system by combining first-principles and CALPHAD method
Zhang, Hui
Wang, Yi
Shang, Shunli
Chen, Long-Qing
Liu, Zi-Kui
Journal of Alloys and Compounds, 2008, 463 (1-2): : 294 - 301
[2] Linking first-principles energetics to CALPHAD: An application to thermodynamic modeling of the Al-Ca binary system
Koray Ozturk
Yu Zhong
Long-Qing Chen
Zi-Kui Liu
Jorge O. Sofo
C. Wolverton
Metallurgical and Materials Transactions A, 2005, 36 : 5 - 13
[3] Linking first-principles energetics to CALPHAD: An application to thermodynamic modeling of the Al-Ca binary system
Ozturk, K
Zhong, Y
Chen, LQ
Wolverton, C
Sofo, JO
Liu, ZK
METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 2005, 36A (01): : 5 - 13
[4] Thermodynamic assessment of the Al-Cr system by combining the first-principles and CALPHAD methods
Tokunaga, T.
Ohtani, H.
Hasebe, M.
THERMEC 2006, PTS 1-5, 2007, 539-543 : 2407 - +
[5] Contribution of first-principles energetics to the Ca-Mg thermodynamic modeling
Zhong, Yu
Ozturk, Koray
Sofo, Jorge O.
Liu, Zi-Kui
Journal of Alloys and Compounds, 2006, 420 (1-2): : 98 - 106
[6] Contribution of first-principles energetics to the Ca-Mg thermodynamic modeling
Zhong, Yu
Ozturk, Koray
Sofo, Jorge O.
Liu, Zi-Kui
JOURNAL OF ALLOYS AND COMPOUNDS, 2006, 420 (1-2) : 98 - 106
[7] INTERACTION OF HYDROGEN WITH ALLOYS OF THE MG-CA-CE SYSTEM
SEMENENKO, KN
VERBETSKII, VN
SYTNIKOV, AN
VESTNIK MOSKOVSKOGO UNIVERSITETA SERIYA 2 KHIMIYA, 1984, 25 (05): : 509 - 512
[8] First-Principles Calculations and CALPHAD Modeling of Thermodynamics
Liu, Zi-Kui
JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 2009, 30 (05) : 517 - 534
[9] First-Principles Calculations and CALPHAD Modeling of Thermodynamics
Zi-Kui Liu
Journal of Phase Equilibria and Diffusion, 2009, 30 : 517 - 534
[10] Experimental study of phase equilibria and solidification microstructures of Mg-Ca-Ce alloys combined with thermodynamic modeling
Hampl, Milan
Groebner, Joachim
Schmid-Fetzer, Rainer
JOURNAL OF MATERIALS SCIENCE, 2007, 42 (24) : 10023 - 10031

← 1 2 3 4 5 →