Implementation of an Effective Bond Energy Formalism in the Multicomponent Calphad Approach

在多组分 Calphad 方法中实现有效的键能形式

阅读:2
作者:Nathalie Dupin, Ursula R Kattner, Bo Sundman, Mauro Palumbo, Suzana G Fries

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.

特别声明

1、本文转载旨在传播信息,不代表本网站观点,亦不对其内容的真实性承担责任。

2、其他媒体、网站或个人若从本网站转载使用,必须保留本网站注明的“来源”,并自行承担包括版权在内的相关法律责任。

3、如作者不希望本文被转载,或需洽谈转载稿费等事宜,请及时与本网站联系。

4、此外,如需投稿,也可通过邮箱info@biocloudy.com与我们取得联系。