A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

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• 作者：Gregory H. Teichert^a ; N.S. Harsha Gunda^b ; Shiva Rudraraju^a ; Anirudh Raju Natarajan^b ; Brian Puchala^c ; Krishna Garikipati^a ; ^d ; ^{krishna@umich.edu} ; Anton Van der Ven^b ; ^{avdv@engineering.ucsb.edu}
• 关键词：Free energy ; Spinodal decomposition ; Phase transformation
• 刊名：Computational Materials Science
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：128
• 期：Complete
• 页码：127-139
• 全文大小：2672 K
• 卷排序：128

文摘

Free energies play a central role in many descriptions of the physics of solids. Redlich-Kister polynomials can require high order terms to fit chemical potentials. Spline functions of much lower degrees provide equal or superior fits. Solution times using splines gave approximately an order of magnitude speed up.