Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aeqo_v1_0.tar.gz(28 Kbytes)|
|Manuscript Title: 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|
|Authors: J. Buckeridge, D.O. Scanlon, A. Walsh, C.R.A. Catlow|
|Program title: CPLAP|
|Catalogue identifier: AEQO_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 185(2014)330|
|Programming language: FORTRAN 90.|
|Computer: Any computer with a FORTRAN 90 compiler.|
|Operating system: Any OS with a FORTRAN 90 compiler.|
|RAM: 2 megabytes|
|Keywords: Thermodynamic stability, Chemical potential, Materials design, Defect formation analysis.|
|Classification: 16.1, 23.|
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.
Assume that the formation of the material of interest occurs, rather than that of competing phases and standard states of the constituent elemental species. From this assumption derive a series of conditions on the elemental chemical potentials. Convert these conditions to a system of m linear equations with n unknowns, where m > n. Solve all combinations of n linear equations, and test which solutions are compatible with the conditions on the chemical potentials. If none are, the system is unstable. Otherwise, the compatible results define boundary points of the stability region within the space spanned by the chemical potentials.
The material growth environment is assumed to be in thermal and diffusive equilibrium.
For two- and three-dimensional spaces spanned by the chemical potentials, files are produced for visualization of the stability region (if it exists).
Less than one second.
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