A new algorithm for the automation of phase diagram calculation

We propose a new algorithm for minimizing the Gibbs energy functional and constructing phase diagrams through utilizing geometric properties of the energy surfaces together with effective sampling techniques to improve on the starting points for the minimization. The new method possesses advantages over existing methods in terms of computational complexity and can be used to automate the calculation of phase equilibria in complex systems. Numerical results for binary and ternary systems are presented. Generalizations to higher dimensions are discussed. (c) 2005 Elsevier B.V. All rights reserved.