Home Technology Ab-initio studies of some rare-earth borides: CeB2, PrB2, NdB2, and PmB2
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Ab-initio studies of some rare-earth borides: CeB2, PrB2, NdB2, and PmB2

  • Haci Ozisik , Engin Deligoz , Kemal Colakoglu and Gokhan Surucu
Published/Copyright: October 16, 2013
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International Journal of Materials Research
From the journal International Journal of Materials Research Volume 104 Issue 9

Abstract

The structural, mechanical and thermal properties of CeB2, PrB2, NdB2, and PmB2 compounds in hexagonal AlB2-type (P6/mmm) and ReB2-type structures (P63/mmc) are investigated using density functional theory. The results indicate that those compounds with hexagonal AlB2 structure are the most stable among the considered structures. The mechanical properties are calculated according to the elastic constants by means of the Voigt–Reuss–Hill averaging scheme. The temperature dependence of various quantities such bulk modulus, Debye temperature, thermal expansion, heat capacity, and Grüneisen parameter have been analyzed using the quasi-harmonic Debye model.

Keywords:: Structural properties; Elastic properties; Thermodynamic properties; Rare-earth borides
* Correspondence address, Assoc. Prof. Dr. Engin Deligoz, Aksaray University, Department of Physics, Main Campus 68100, Aksaray, Turkey, Tel.: +903822882160, Fax: +903822882125, E-mail:

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Received: 2012-9-6
Accepted: 2013-3-20
Published Online: 2013-10-16
Published in Print: 2013-09-12

© 2013, Carl Hanser Verlag, München

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  2. Contents
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https://doi.org/10.3139/146.110942
Keywords for this article
Structural properties; Elastic properties; Thermodynamic properties; Rare-earth borides

Articles in the same Issue

  1. Contents
  2. Contents
  3. Original Contributions
  4. The interrelated effect of activation energy and grain boundary energy on grain growth in nanocrystalline materials
  5. Microstructural evolution of as-rolled modified 9Cr-1Mo steel during friction stir welding
  6. Effect of milling duration on the evolution of shape memory properties in a powder processed Cu–Al–Ni–Ti alloy
  7. Experimental investigation of phase equilibria in the Co–Cr–W ternary system
  8. Phase equilibria of the Zn–Al–Ti system at 370°C in the Zn-rich region
  9. Enthalpies of mixing in liquid alloys of iron with the lanthanides
  10. Ab-initio studies of some rare-earth borides: CeB2, PrB2, NdB2, and PmB2
  11. Influence of different contents of Si and Cu on the solidification pathways of cast hypoeutectic Al-(5–9)Si-(1–4)Cu (wt.%) alloys
  12. Undercooling of Sn–Ag–Cu alloys: solder balls and solder joints solidification
  13. Nitrogen deficiency and metal dopant induced sub-stoichiometry in titanium nitride thin films: a comparative study
  14. The influence of AlCrN coating on the high-temperature corrosion resistance of Ti-46Al-7Nb alloy in an atmosphere containing 9%O2 + 0.2%HCl + 0.08%SO2 + N2
  15. PEMFC membrane electrode assembly degradation study based on its mechanical properties
  16. Effect of epoxy resin properties on the mechanical properties of carbon fiber/epoxy resin composites
  17. Microstructural aspects of ceramic hollow microspheres reinforced metal matrix composites
  18. Copper/bamboo fabric composite prepared via a silver catalytic electroless deposition process for electromagnetic shielding
  19. People
  20. Dr. Herbert Karl Schmid
  21. Ludwig Gauckler
  22. DGM News
  23. DGM News
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