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Is it a compound or cluster energy formalism?

  • W. Alan Oates
Published/Copyright: May 23, 2013
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International Journal of Materials Research
From the journal International Journal of Materials Research Volume 98 Issue 9

Abstract

The Compound Energy Formalism was not developed by using standard statistical mechanical procedures. If it had been, the model would have been based on cluster solution members instead of on compound end members. In its present form, using the Bragg – Williams approximation, the distinction between these two types of entity has no impact on the model's application, with one notable exception – the case of vacancy properties in intermediate phases. The distinction between the two viewpoints becomes more significant, however, for the future development of the model. It is not clear how short range order or the effects of atomic size mismatch can be explicitly taken into account in its compound end member form. Both of these features are readily absorbed into the model, however, when cluster solution members are considered to be the important entities.

Keywords: Compound energy formalism; Cluster energies; Vacancies; Thermodynamics; Chemical potential
* Correspondence address, W. Alan Oates, Institute for Materials Research, University of Salford, Salford M5 4WT, U.K., E-mail:

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Received: 2007-4-12
Accepted: 2007-6-22
Published Online: 2013-05-23
Published in Print: 2007-09-01

© 2007, Carl Hanser Verlag, München

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https://doi.org/10.3139/146.101543
Keywords for this article
Compound energy formalism; Cluster energies; Vacancies; Thermodynamics; Chemical potential

Articles in the same Issue

  1. Contents
  2. Contents
  3. Editorial
  4. Computational Thermochemistry
  5. Gunnar Eriksson 65 years
  6. Basic
  7. Vegard's law: a fundamental relation or an approximation?
  8. Is it a compound or cluster energy formalism?
  9. Post-optimization elimination of inverted miscibility gaps
  10. Thermodynamic evaluation of the Au–Sn system
  11. Applications of thermodynamic calculations to Mg alloy design: Mg–Sn based alloy development
  12. Thermodynamic modeling of the CoO–SiO2 and CoO–FeO–Fe2O3–SiO2 systems
  13. Scheil–Gulliver simulation with partial redistribution of fast diffusers and simultaneous solid–solid phase transformations
  14. Analysis of X-ray extinction due to homogeneously distributed dislocations – Bragg case
  15. Applied
  16. Thermodynamic modelling in the ZrO2–La2O3–Y2O3–Al2O3 system
  17. Thermodynamic optimisation of the FeO–Fe2O3–SiO2 (Fe–O–Si) system with FactSage
  18. Reassessment of the Al–Mn system and a thermodynamic description of the Al–Mg–Mn system
  19. Application of FactSage thermodynamic modeling of recycled slags (Al2O3–CaO–FeO–Fe2O3–SiO2–PbO–ZnO) in the treatment of wastes from end-of-life-vehicles
  20. Bio-inspired syntheses of ZnO-protein composites
  21. Preparation and characterization of cobalt–bismuth nano- and micro-particles
  22. Strain rate dependency on deformation texture for pure polycrystalline tantalum
  23. Notifications
  24. DGM News
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