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Thermal expansion and elasticity of PdFe 3 N within the quasiharmonic approximation

Author

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  • D. Music
  • J. Burghaus
  • T. Takahashi
  • R. Dronskowski
  • J. M. Schneider

Abstract

We have explored the bulk modulus and the thermal expansion of PdFe 3 N (space group $Pm\overline 3 m$ ) using ab initio phonon dynamics within the quasiharmonic approximation in the temperature range from 50 to 1000 K. PdFe 3 N possesses a linear thermal expansion coefficient common for typical ceramics. The calculated average linear thermal expansion coefficient of 6.4 × 10 -6 K -1 is consistent with the average measured coefficient of 6.7 × 10 -6 K -1 . We have shown here that the thermal behavior of this compound can be understood based on the electronic structure and the lattice dynamics thereof. PdFe 3 N exhibits both metallic as well as covalent-ionic bonding. The Fe–N covalent-ionic bonding suppresses the lattice vibrations of the PdFe 3 matrix. The bulk modulus of 188 GPa for PdFe 3 N decreases by 15% in the temperature range studied, which is expected due to presence of stiff Fe–N bonds. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2010

Suggested Citation

  • D. Music & J. Burghaus & T. Takahashi & R. Dronskowski & J. M. Schneider, 2010. "Thermal expansion and elasticity of PdFe 3 N within the quasiharmonic approximation," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 77(3), pages 401-406, October.
    • Handle: RePEc:spr:eurphb:v:77:y:2010:i:3:p:401-406
    DOI: 10.1140/epjb/e2010-00287-x
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