Failure of Linear-Response-Theory for NaK Alloys
Abstract
As we previously did for Na, we calculate the Gibbs free energy of liquid and solid K using linear-response-theory and molecular dynamics to obtain its melting temperature. The agreement with experiment is even better than that obtained for Na. We then attempted to determine the formation enthalpy of liquid and solid NaK alloys without success and discuss possible reasons for the failure of the method to yield agreement with experiment.
The project supported by the University of Texas High Performance Computing Facility, the Welch Foundation (Houston, TX) and the National Science Foundation under Grant No. DMR 9313645- Publication:
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Communications in Theoretical Physics
- Pub Date:
- December 1997
- DOI:
- 10.1088/0253-6102/28/4/419
- Bibcode:
- 1997CoTPh..28..419G