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

D. Music (), J. Burghaus, T. Takahashi, R. Dronskowski and J. M. Schneider

The European Physical Journal B: Condensed Matter and Complex Systems, 2010, vol. 77, issue 3, 401-406

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

Date: 2010
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DOI: 10.1140/epjb/e2010-00287-x

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