Elastic, Electronic and Vibrational Properties of Ir-based Refractory Superalloys

Yıl 2019, Cilt: 23 Sayı: 4, 501 - 508, 01.08.2019

Selgin Al Nihat Arıkan

https://doi.org/10.16984/saufenbilder.471663

Cited By: 3

Öz

The
mechanical, electronic and vibrational properties of Ir-based refractory
superalloys (Ir₃Hf and Ir₃Nb) in the L1₂
structure were studied in the framework of ab initio calculations. The
obtained equilibrium lattice constants and bulk modulus were reported and
compared with the existing data. The elastic constants of alloys were determined
using energy strain method. The results were utilised to evaluate mechanical
stability of alloys in the crystal structure of L1₂.  Both alloys were found to be mechanically
stable based on the Pugh’s criteria. Subsequently, electronic band structures
and partial and total densities of states have been obtained for Ir₃Hf
and Ir₃Nb. The band structures of alloys demonstrated metallic behaviour
whilst the conductivity was mostly governed by Ir 5d states. Moreover, phonon
distribution curves of both alloys were obtained by employing the linear
response technique within the density functional theory. Both alloys are found
to be dynamically stable based on phonon modes evaluation.

Anahtar Kelimeler

DFT, band structure, phonon modes, stability, superalloys

Kaynakça

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