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A new approach to establish both stable and metastable phase equilibria for fcc ordered/disordered phase transition: application to the Al-Ni and Ni-Si systems
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Computational Thermodynamics.
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2012 (English)In: Materials Chemistry and Physics, ISSN 0254-0584, Vol. 135, no 1, 94-105 p.Article in journal (Refereed) Published
Abstract [en]

Both two-sublattice (2SL) and four-sublattice (4SL) models in the framework of the compound energy formalism can be used to describe the fcc ordered/disordered transitions. When transferring the parameters of 2SL disregarding the metastable ordered states into those of 4SL, inconsistence in either stable or metastable phase diagrams could appear, as detected in both Al-Ni and Ni-Si systems. To avoid such a kind of drawback, this behavior was analyzed and investigated in the Ni-Si and Al-Ni systems with the aid of first principle calculations. Furthermore, a new approach considering both the stable and metastable fcc ordered phase equilibria deduced from the first principles calculations was proposed to perform a reliable thermodynamic modeling for the fcc ordered/disordered transition. The Ni-Si system was then thermodynamically assessed using the presently proposed approach. The good agreement between the calculation and experiments demonstrates the reliability of the proposed approach. It is expected that the approach is valid for other systems showing complex ordered/disordered transitions.

Place, publisher, year, edition, pages
2012. Vol. 135, no 1, 94-105 p.
Keyword [en]
Intermetallic compounds, Ab initio calculations, Computer modeling and simulation, Phase equilibria
National Category
Metallurgy and Metallic Materials
URN: urn:nbn:se:kth:diva-99397DOI: 10.1016/j.matchemphys.2012.04.028ISI: 000306034500016ScopusID: 2-s2.0-84861845290OAI: diva2:542292
QC 20120731Available from: 2012-07-31 Created: 2012-07-30 Last updated: 2012-07-31Bibliographically approved

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Xiong, Wei
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