Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds
Source:https://www.bath.ac.uk
We present a simple and fast algorithm to test the thermodynamic stabilityand determine the necessary chemical environment for the production of a multiternary material, relative to competing phases and compounds formed from the consituent elements. If the material is found to be stable, the region of stability, in terms of the constituent elemental chemical potentials, is deter- mined from the intersection points of hypersurfaces in an (n−1)-dimensional chemical potential space, where n is the number of atomic species in the ma- terial. The input required is the free energy of formation of the material itself, and that of all competing phases.
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