Nathalie Dupin, Ursula R Kattner, Bo Sundman, Mauro Palumbo, Suzana G Fries
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引用次数: 8
Abstract
Most models currently used for complex phases in the calculation of phase diagrams (Calphad) method are based on the compound energy formalism. The way this formalism is presently used, however, is prone to poor extrapolation behavior in higher-order systems, especially when treating phases with complex crystal structures. In this paper, a partition of the Gibbs energy into effective bond energies, without changing its configurational entropy expression, is proposed, thereby remarkably improving the extrapolation behavior. The proposed model allows the use of as many sublattices as there are occupied Wyckoff sites and has great potential for reducing the number of necessary parameters, thus allowing shorter computational time. Examples for face centered cubic (fcc) ordering and the σ phase are given.
期刊介绍：
The Journal of Research of the National Institute of Standards and Technology is the flagship publication of the National Institute of Standards and Technology. It has been published under various titles and forms since 1904, with its roots as Scientific Papers issued as the Bulletin of the Bureau of Standards.
In 1928, the Scientific Papers were combined with Technologic Papers, which reported results of investigations of material and methods of testing. This new publication was titled the Bureau of Standards Journal of Research.
The Journal of Research of NIST reports NIST research and development in metrology and related fields of physical science, engineering, applied mathematics, statistics, biotechnology, information technology.
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