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

Published: 1 January 2014| Version 1 | DOI: 10.17632/zjj3v3c3w7.1
Contributors:
John Buckeridge,
D.O. Scanlon,
A. Walsh,
C.R.A. Catlow

Description

Abstract We present a simple and fast algorithm to test the thermodynamic stability and determine the necessary chemical environment for the production of a multiternary material, relative to competing phases and compounds formed from the constituent elements. If the material is found to be stable, the region of stability, in terms of the constituent elemental chemical potentials, is determined from the intersection points of hypersurfaces in an ( n − 1 ) -dimensional chemical potential space, w... Title of program: CPLAP Catalogue Id: AEQO_v1_0 Nature of problem To test the thermodynamic stability of a material with respect to competing phases and standard states of the constituent atomic species and, if stable, determine the range of chemical potentials consistent with its synthesis. Versions of this program held in the CPC repository in Mendeley Data AEQO_v1_0; CPLAP; 10.1016/j.cpc.2013.08.026 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

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