@article{article_471663, title={Elastic, Electronic and Vibrational Properties of Ir-based Refractory Superalloys}, journal={Sakarya University Journal of Science}, volume={23}, pages={501–508}, year={2019}, DOI={10.16984/saufenbilder.471663}, author={Al, Selgin and Arıkan, Nihat}, keywords={DFT,band structure,phonon modes,stability,superalloys}, abstract={<p class="MsoNormal" style="margin-bottom:12pt;"> <span style="font-family:’Times New Roman’, serif;">The
mechanical, electronic and vibrational properties of Ir-based refractory
superalloys (Ir <sub>3 </sub>Hf and Ir <sub>3 </sub>Nb) in the L1 <sub>2 </sub>
structure were studied in the framework of <em>ab initio </em>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 L1 <sub>2 </sub>.  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 Ir <sub>3 </sub>Hf
and Ir <sub>3 </sub>Nb. 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. </span> </p> <p> </p>}, number={4}, publisher={Sakarya University}