Thermodynamics modeling of the Mg–Sr and Ca–Mg–Sr systems
作者： Yu Zhong , Jorge O. Sofo , Alan A. Luo , Zi-Kui Liu
DOI: 10.1016/J.JALLCOM.2005.09.076
关键词:
摘要: Abstract Thermodynamic modeling of the Mg–Sr binary system and prediction Ca–Mg–Sr ternary were carried out using CALPHAD technique a computerized optimization procedure. The thermodynamic descriptions pure Mg, Ca, Sr elements taken from literature. first-principles calculations performed computer code VASP based on pseudo-potentials plane wave basis set for ground state total energies fcc-Ca, hcp-Mg, fcc-Sr, all intermetallic compounds in including nine end-members laves C14 phase. Based experimental phase diagram information, parameters describing Gibbs individual phases this was obtained. complete evaluated by combined computational thermodynamics/first-principles approach shown good agreement with data
elsevier.com
sci-hub.se 参考文章(32)
Donna Sue Plickert, Nikki D. Wheaton, Kathleen Mills, Hugh Baker, Alloy phase diagrams ASM International. ,(1992)
Bruno Predel, Ferdinand Sommer, Thermodynamische Untersuchung der Systeme Kalzium-Strontium, Kalzium-Barium und Strontium-Barium European Physical Journal B. ,vol. 17, pp. 249- 265 ,(1974) , 10.1007/978-3-662-39595-0_18
P. Chiotti, R.W. Curtis, P.F. Woerner, Metal hydride reactions: II. Reaction of hydrogen with CaMG2 and CaCU5 and thermodynamic properties of the compounds☆ Journal of The Less Common Metals. ,vol. 7, pp. 120- 126 ,(1964) , 10.1016/0022-5088(64)90053-0
Edward Frederick Emley, Principles of magnesium technology ,(1966)
A.T. Dinsdale, SGTE data for pure elements Calphad-computer Coupling of Phase Diagrams and Thermochemistry. ,vol. 15, pp. 317- 425 ,(1991) , 10.1016/0364-5916(91)90030-N
Otto Redlich, A. T. Kister, Algebraic Representation of Thermodynamic Properties and the Classification of Solutions Industrial & Engineering Chemistry. ,vol. 40, pp. 345- 348 ,(1948) , 10.1021/IE50458A036
John P. Perdew, J. A. Chevary, S. H. Vosko, Koblar A. Jackson, Mark R. Pederson, D. J. Singh, Carlos Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Physical Review B. ,vol. 46, pp. 6671- 6687 ,(1992) , 10.1103/PHYSREVB.46.6671
Zhan Zhang, Alain Couture, Alan Luo, An investigation of the properties of Mg-Zn-Al alloys Scripta Materialia. ,vol. 39, pp. 45- 53 ,(1998) , 10.1016/S1359-6462(98)00122-5
Yu Zhong, Koray Ozturk, Zi-Kui Liu, Thermodynamic modeling of the Ca-Sr-Zn ternary system Journal of Phase Equilibria. ,vol. 24, pp. 340- 346 ,(2003) , 10.1361/105497103770330325
G. Kresse, J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Computational Materials Science. ,vol. 6, pp. 15- 50 ,(1996) , 10.1016/0927-0256(96)00008-0