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A first principles study of the thermodynamics of phase separating systems -The examples RhPd and AlZn-
Linköping University, Department of Physics, Chemistry and Biology.
2009 (English)Independent thesis Advanced level (degree of Master (One Year)), 20 credits / 30 HE creditsStudent thesis
Abstract [en]

A screened GPM approach in an EMTO-CPA framework was investigated in order to study its ability of describing transition temperatures in phase separating systems, i. e. systems giving either a random or a cluster structure depending on the temperature and the relative concentration of the ingoing atoms of the binary alloy used for the study. A motivation for the study is that the method works well for ordering systems, i. e. systems giving either a random or ordered structure dependent on the temperature and the relative concentration of the components in the binary alloy. Thereby is it of interest to find out the methods capacity in phase separating systems. The so called GPM potentials derived in the approach were applied in statistical Monte Carlo simulations for this purpose. The systems chosen for the investigation were the RhPd and the AlZn binary alloy systems. For both systems the method showed acceptable accuracy when properties as lattice parameter and mixing enthalpy were calculated. The quality of the derived GPM potentials has also been checked by calculating ordering energy for different ordered structures; directly from first principles calculations and from the GPM approach. The results were in acceptable agreement and thereby indicating that the GPM potentials were reliable. The transition temperatures in the RhPd phase diagram, derived by the statistical Monte Carlo simulations showed anyway deviation from experimental results. The error in the predictions might be due to the existing concentration dependencies in the GPM potentials.The conclusion from this study is that the Monte Carlo scheme might be inconvenient in order to handle the concentration dependencies seen in the GPM potentials.

Place, publisher, year, edition, pages
2009. , 54 p.
Keyword [en]
Density Functional Theory, Phase Separating Alloy, Coherent Potential Approximation, Exact Muffin Tin Orbital method, Generalized Perturbation Method
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-18517ISRN: LITH-IFM-A-EX--09/2125--SEOAI: oai:DiVA.org:liu-18517DiVA: diva2:224209
Presentation
(English)
Uppsok
fysik/kemi/matematik
Supervisors
Examiners
Available from: 2009-06-18 Created: 2009-05-29 Last updated: 2009-06-18Bibliographically approved

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CiteExportLink to record
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Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
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  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
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  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
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