Application of Graham scan algorithm in binary phase diagram calculation |
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| Authors: | Shuang-Lin Chen Jie-Yu Zhang Xiong-Gang Lu Kuo-Chih Chou Y. Austin Chang |
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| Affiliation: | (1) CompuTherm, LLC, 437 S. Yellowstone Dr., 53719 Madison, WI;(2) School of Materials Science and Engineering, Shanghai University, 200072 Shanghai, China;(3) Department of Materials Science and Engineering, University of Wisconsin-Madison, 1509 University Ave., 53706 Madison, WI |
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| Abstract: | Graham scan, a computational geometric algorithm for finding a two-dimensional convex hull, is introduced to calculate binary phase diagrams. This algorithm is modified and applied to find the convex hull of discrete points in the space of Gibbs energy vs mol fraction. The modified Graham scan algorithm has a very low computational cost, which improves efficiency in binary phase diagram calculation. |
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| Keywords: | binary system computational studies phase diagram thermodynamic stability |
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