Crystal structure stability and melting curve of molybdenum from first principles calculations.
Abstract
The thermodynamic stability of solids and liquids under high pressure and temperature conditions is a topic of intense research activity. Various methods have been proposed in the past to investigate crystal structure stability, including stability against elastic deformation and melting. In this talk I will present a recent analysis of some of these methods. Results for molybdenum at high pressure temperature conditions will be presented. Mo has been used both as a test case and because it is used for containers, calibrants, impactors and gaskets in high pressure devices for high P,T experiments. I will show how several different theoretical methods all predict the same melting properties and crystal structure stability, provided that they are used in a consistent way. In particular, our results show that Mo melts from the body centred cubic (bcc) phase and has a high melting curve, compatible with the high pressure melting point obtained in shock experiments.
- Publication:
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AGU Fall Meeting Abstracts
- Pub Date:
- December 2011
- Bibcode:
- 2011AGUFMMR52A..07A
- Keywords:
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- 0545 COMPUTATIONAL GEOPHYSICS / Modeling