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

Year 2019, Volume: 23 Issue: 4, 501 - 508, 01.08.2019

Selgin Al , Nihat Arıkan

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

Cited By: 3

Abstract

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.

Keywords

DFT, band structure, phonon modes, stability, superalloys

References

• REFERENCES
• [1] Y. Yamabe, Y. Koizumi, H. Murakami, Y. Ro, T. Maruko, et al., ''Development of Ir-Base Refractory Superalloys'', Scripta Materialia, 35, 2, pp. 211-215, 1996.[2] O. Y. Kontsevoi, Y. N. Gornostyrev and A. J. Freeman, ''Modeling the Dislocation Properties and Mechanical Behavior of Ir, Rh, and Their Refractory Alloys'', The Journal of The Minerals, Metals & Materials Society, 57, 3, pp. 43-47, 2005.[3] H. R. Gong, ''Ideal Mechanical Strength and Interface Cohesion Property of Ir-Base Superalloys from First Principles Calculation'', Materials Chemistry and Physics, 126, 1, pp. 284-288, 2011.[4] Y. Yamabe-Mitarai, Y. Ro, H. Harada and T. Maruko, ''Ir-Base Refractory Superalloys for Ultra-High Temperatures'', Metallurgical and Materials Transactions A, 29, 2, pp. 537-549, 1998.[5] Y. Yamabe-Mitarai, Y. Koizumi, H. Murakami, Y. Ro, T. Maruko, et al., ''Platinum Group Metals Base Refractory Superalloys'', MRS Online Proceedings Library Archive, 460, pp. 1996.[6] Y. Yamabe-Mitarai, Y. Koizumi, H. Murakami, Y. Ro, H. Harada, et al., ''Rh-Base Refractory Superalloys for Ultra-High Temperature Use'', Scripta Materialia, 36, 4, pp. 393-398, 1997.[7] Y. Yamabe-Mitarai, ''High-Temperature Strength of Ir-Based Refractory Superalloys'', MRS Proceedings, 646, pp. N3.6.1, 2000.[8] C. Huang, Y. Yamabe-Mitarai and H. Harada, ''Iridium-Based Refractory Superalloys by Pulse Electric Current Sintering Process: Part 1. Elemental Powder'', Journal of Materials Engineering and Performance, 10, 6, pp. 629-634, 2001.[9] Y. Yamabe-Mitarai, Y. F. Gu and H. Harada, ''Two-Phase Iridium-Based Refractory Superalloys'', Platinum Metals Review, 46, 2, pp. 74-81, 2002.[10] W.-p. Wu and Z.-f. Chen, ''Iridium Coating: Processes, Properties and Application. Part I'', Johnson Matthey Technology Review, 61, 1, pp. 16-28, 2017.[11] S. M. Sabol, B. T. Randall, J. D. Edington, C. J. Larkin and B. J. Close, Barrier Coatings for Refractory Metals and Superalloys. 2006: United States. p. 29.[12] H. Harada, High Temperature Materials for Gas Turbines: The Present and Future, in International Gas Turbine Congress, Tokyo, Japan, November. 2003. p. 2-7.[13] M. Sundareswari and M. Rajagopalan, ''Study of the Electronic Structure and Physical Properties of the Iridium Based Intermetallic Compounds under Pressure'', International Journal of Modern Physics B, 19, 31, pp. 4587-4604, 2005.[14] K. Chen, L. R. Zhao and J. S. Tse, ''Ab Initio Study of Elastic Properties of Ir and Ir3X Compounds'', Journal of Applied Physics, 93, 5, pp. 2414-2417, 2003.[15] C. P. Liang and H. R. Gong, ''Thermodynamic Properties and Lattice Misfit of Ir-Based Superalloys'', Intermetallics, 32, pp. 429-436, 2013.[16] P. Hohenberg and W. Kohn, ''Inhomogeneous Electron Gas'', Physical Review, 136, 3B, pp. B864-B871, 1964.[17] W. Kohn and L. J. Sham, ''Self-Consistent Equations Including Exchange and Correlation Effects'', Physical Review, 140, 4A, pp. A1133-A1138, 1965.[18] G. Paolo, B. Stefano, B. Nicola, C. Matteo, C. Roberto, et al., ''Quantum Espresso: A Modular and Open-Source Software Project for Quantum Simulations of Materials'', Journal of Physics: Condensed Matter, 21, 39, pp. 395502, 2009.[19] J. P. Perdew, K. Burke and M. Ernzerhof, ''Generalized Gradient Approximation Made Simple'', Physical Review Letters, 77, 18, pp. 3865-3868, 1996.[20] M. Methfessel and A. T. Paxton, ''High-Precision Sampling for Brillouin-Zone Integration in Metals'', Physical Review B, 40, 6, pp. 3616-3621, 1989.[21] S. Baroni, P. Giannozzi and A. Testa, ''Green's-Function Approach to Linear Response in Solids'', Physical Review Letters, 58, 18, pp. 1861-1864, 1987.[22] S. Baroni, S. de Gironcoli, A. Dal Corso and P. Giannozzi, ''Phonons and Related Crystal Properties from Density-Functional Perturbation Theory'', Reviews of Modern Physics, 73, 2, pp. 515-562, 2001.[23] N. Arıkan, O. Örnek, Z. Charifi, H. Baaziz, Ş. Uğur, et al., ''A First-Principle Study of Os-Based Compounds: Electronic Structure and Vibrational Properties'', Journal of Physics and Chemistry of Solids, 96-97, pp. 121-127, 2016.[24] A. İyigör, M. Özduran, M. Ünsal, O. Örnek and N. Arıkan, ''Ab-Initio Study of the Structural, Electronic, Elastic and Vibrational Properties of Hfx (X= Rh, Ru and Tc)'', Philosophical Magazine Letters, 97, 3, pp. 110-117, 2017.[25] I. Shein, K. Shein and A. Ivanovskii, ''Elastic and Electronic Properties and Stability of Srtho3, Srzro3 and Tho2 from First Principles'', Journal of Nuclear Materials, 361, 1, pp. 69-77, 2007.[26] R. Sharma, S. Dwivedi and Y. Sharma, ''Hydrides of Ypd3: Electronic Structure and Dynamic Stability'', International Journal of Hydrogen Energy, 40, 2, pp. 1071-1082, 2015.[27] N. F. Mott and H. Jones, The Theory of the Properties of Metals and Alloys. 1958: Courier Corporation.[28] F. D. Murnaghan, ''The Compressibility of Media under Extreme Pressures'', Proceedings of the National Academy of Sciences of the United States of America, 30, 9, pp. 244-247, 1944.[29] S. Al, N. Arikan, S. Demir and A. Iyigör, ''Lattice Dynamic Properties of Rh2XAl (X= Fe and Y) Alloys'', Physica B: Condensed Matter, 531, pp. 16-20, 2018.[30] M. Born and K. Huang, Theory of Crystal Lattices, Clarendon. 1956, Oxford.[31] I. Halevy, S. Salhov, M. L. Winterrose, A. Broide, A. F. Yue, et al., ''High Pressure Study and Electronic Structure of the Super-Alloy HfIr3'', Journal of Physics: Conference Series, 215, 1, pp. 012012, 2010.[32] S. F. Pugh, ''Xcii. Relations between the Elastic Moduli and the Plastic Properties of Polycrystalline Pure Metals'', Philosophical Magazine and Journal of Science, 45, 367, pp. 823-843, 1954.[33] J. Haines, J. Leger and G. Bocquillon, ''Synthesis and Design of Superhard Materials'', Annual Review of Materials Research, 31, 1, pp. 1-23, 2001.[34] N. Liu, X. Y. Wang and Y. L. Wan, ''First Principle Calculations of Elastic and Thermodynamic Properties of Ir3Nb and Ir3V with L12 Structure under High Pressure'', Intermetallics, 66, pp. 103-110, 2015.[35] D. G. Pettifor, ''Theoretical Predictions of Structure and Related Properties of Intermetallics'', Materials Science and Technology, 8, 4, pp. 345-349, 1992.[36] R. Johnson, ''Analytic Nearest-Neighbor Model for Fcc Metals'', Physical Review B, 37, 8, pp. 3924, 1988.[37] S. Al, N. Arikan and A. Iyigör, ''Investigations of Structural, Elastic, Electronic and Thermodynamic Properties of X2TiAl Alloys: A Computational Study'', Zeitschrift für Naturforschung A, 73, 9, pp. 859-867, 2018.