Abstract
Natural iteration method within the Cluster Variation Method is coupled with zero potential to minimize the free energy under the constraint of a constant pressure. The calculated results reproduce the ones obtained by the conventional method in which a gradient of the free energy curve is estimated at each atomic distance. It is noted that the computation time is much reduced in the present scheme and, therefore, it has a potential applicability in the future calculations with a free energy containing a larger number of variables.
Original language | English |
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Pages (from-to) | 428-432 |
Number of pages | 5 |
Journal | Materials Transactions |
Volume | 52 |
Issue number | 3 |
DOIs | |
Publication status | Published - 2011 Mar |
Keywords
- Cluster variation method
- Natural iteration method
- Simple cubic lattice
- Zero potential
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering