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A new algorithm to calculate binary phase diagrams
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DOI：10.1016/j.commatsci.2018.12.036.png)
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Abstract
En 中文
A new algorithm to calculate binary phase diagrams is described. The condition numbers of phase matrices are analyzed, which can explain the stability during iterations. The linear systems of equations from thermodynamic calculation are simplified. Such simplifications significantly reduce the condition numbers of phase matrices and improve the computational efficiency. The Cu-Mg and Al-Ta phase diagrams are computed by using a home-made code to verify the efficiency of this algorithm over the method utilizing direct matrix inversion without simplifications. It is highly expected that the presently developed algorithm can be generalized to calculate multi-component phase diagrams efficiently.
Keywords:
Computational thermodynamics
Equilibrium calculations
Phase diagrams
Linear system of equations
Algorithm
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