Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy
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Abstract
Abstract While rhenium is an ideal material for rapid thermal cycling applications under high temperatures, such as rocket engine nozzles, its high cost limits its widespread use and prompts an exploration of viable cost-effective substitutes. In prior work, we identified a promising pool of candidate substitute alloys consisting of Mo, Ru, Ta, and W. In this work we demonstrate, based on density functional theory melting temperature calculations, that one of the candidates, Mo0.292Ru0.555Ta0.031W0.122, exhibits a high melting temperature (around 2626 K), thus supporting its use in high-temperature applications.
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OpenAlex topics: Intermetallics and Advanced Alloy Properties · Advanced materials and composites · nanoparticles nucleation surface interactions
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References (31)
Show source-provided references
1. Campbell, I. E., Rosenbaum, D. & Gonser, B. The availability, recovery and properties of rhenium metal. J. Less Common Met. 1, 185–191 (1959).10.1016/0022-5088(59)90025-6 ↗
2. Carlen, J.-C. & Bryskin, B. D. Rhenium—a qnique rare metal. Mater. Manuf. Process. 9, 1087–1104 (1994).10.1080/10426919408934977 ↗
3. Fink, P. J., Miller, J. L. & Konitzer, D. G. Rhenium reduction-alloy design using an economically strategic element. JOM 62, 55–57 (2010).10.1007/s11837-010-0012-z ↗
4. Wrona, A. et al. Properties of rhenium-based master alloys prepared by powder metallurgy techniques. Arch. Mater. Sci. Eng. 45, 95–101 (2010).
5. van de Walle, A., Sabisch, J. E., Minor, A. M. & Asta, M. Identifying rhenium substitute candidate multiprincipal-element alloys from electronic structure and thermodynamic criteria. J. Mater. Res. 34, 3296–3304 (2019).10.1557/jmr.2019.179 ↗
6. van de Walle, A., Sun, R., Hong, Q.-J. & Kadkhodaei, S. Software tools for high-throughput CALPHAD from first-principles data. CALPHAD 58, 70–81 (2017).10.1016/j.calphad.2017.05.005 ↗
7. de Jong, M. M. et al. Electronic origins of anomalous twinning in hexagonal close packed transition metals. Phys. Rev. Lett. 115, 065501 (2015).10.1103/PhysRevLett.115.065501 ↗
8. Sabisch, J. E. C. Investigation of fundamental mechanical deformation mechanisms in rhenium for the development of replacement alloys. Doctoral dissertation, (University of California, Berkeley, 2017) https://digitalassets.lib.berkeley.edu/etd/ucb/text/Sabisch_berkeley_0028E_17612.pdf.
9. Sun, R., Asta, M. & van de Walle, A. First-principles thermal compatibility between Ru-based Re-substitute alloys and Ir coatings. Comp. Mater. Sci. 170, 109199 (2019).10.1016/j.commatsci.2019.109199 ↗
10. Hohenberg, P. & Kohn, W. Inhomogeneous electron gas. Phys. Rev. B 136, B864 (1964).10.1103/PhysRev.136.B864 ↗
11. Kohn, W. & Sham, L. J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, 1133 (1965).10.1103/PhysRev.140.A1133 ↗
12. Jones, R. O. & Gunnarsson, O. The density functional formalism, its applications and prospects. Rev. Mod. Phys. 61, 689–746 (1989).10.1103/RevModPhys.61.689 ↗
13. Hong, Q.-J. & van de Walle, A. Solid-liquid coexistence in small systems: a statistical method to calculate melting temperatures. J. Chem. Phys. 139, 094114 (2013).10.1063/1.4819792 ↗
14. Hong, Q.-J. & van de Walle, A. A user guide for SLUSCHI: solid and liquid in ultra small coexistence with hovering interfaces. CALPHAD 52, 88–97 (2016).10.1016/j.calphad.2015.12.003 ↗
15. Zunger, A., Wei, S. H., Ferreira, L. G. & Bernard, J. E. Special quasirandom structures. Phys. Rev. Lett. 65, 353–356 (1990).10.1103/PhysRevLett.65.353 ↗
16. van de Walle, A. et al. Efficient stochastic generation of special quasirandom structures. CALPHAD 42, 13–18 (2013).10.1016/j.calphad.2013.06.006 ↗
17. Zhu, L.-F., Körmann, F., Ruban, A. V., Neugebauer, J. & Grabowski, B. Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to al and magnetic ni. Phys. Rev. B 101, 144108 (2020).10.1103/PhysRevB.101.144108 ↗
18. Reed, B. D., Biaglow, J. A. & Schneider, S. Iridium-coated rhenium radiation cooled rockets. NASA Technical Memorandum Number 107453 https://ntrs.nasa.gov/citations/19970036365 (1997).
19. Hong, Q.-J., Ushakov, S., Navrotsky, A. & van de Walle, A. Combined computational and experimental investigation of the refractory properties of La2Zr2O7. Acta Mater. 84, 275–282 (2015).10.1016/j.actamat.2014.10.026 ↗
20. Hong, Q.-J. & van de Walle, A. Prediction of the material with highest known melting point from ab initio molecular dynamics calculations. Phys. Rev. B 92, 020104 (2015).10.1103/PhysRevB.92.020104 ↗
21. Miljacic, L., Demers, S., Hong, Q.-J. & van de Walle, A. Equation of state of solid, liquid and gaseous tantalum from first principles. CALPHAD 51, 133–143 (2015).10.1016/j.calphad.2015.08.005 ↗
22. Hong, Q.-J. & van de Walle, A. Reentrant melting of sodium, magnesium, and aluminum: general trend. Phys. Rev. B 100, 140102 (2019).10.1103/PhysRevB.100.140102 ↗
23. Guren, M. G. Ab Initio Molecular Dynamics Simulations of Melting Phase Relations in the System CaO-MgO-SiO2 at Pressures of the EarthÕs Lower Mantle MS Thesis (University of Oslo, 2017) https://www.duo.uio.no/handle/10852/58238.
24. Addington, C. K. Molecular Simulation of Phase Behavior, Interfacial Phenomena, and Pressure Effects in Porous Media. Doctoral dissertation (North Carolina State University, 2016) https://repository.lib.ncsu.edu/handle/1840.20/33235.
25. Cedillos-Barraza, O. et al. Investigating the highest melting temperature materials: a laser melting study of the TaC-HfC system. Sci. Rep. 6, 37962 (2016).10.1038/srep37962 ↗
26. Buinevich, V. et al. Fabrication of ultra-high-temperature nonstoichiometric hafnium carbonitride via combustion synthesis and spark plasma sintering. Ceram. Int. 46, 16068 (2020).10.1016/j.ceramint.2020.03.158 ↗
27. Ushakov, S. V., Navrotsky, A., Hong, Q.-J. & van de Walle, A. Carbides and nitrides of zirconium and hafnium. Materials 12, 2728 (2019).10.3390/ma12172728 ↗
28. Kresse, G. & Furthmuller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comp. Mater. Sci. 6, 15–50 (1996).10.1016/0927-0256(96)00008-0 ↗
29. Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953–17979 (1994).10.1103/PhysRevB.50.17953 ↗
30. Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996).10.1103/PhysRevLett.77.3865 ↗
31. Friedrich, R. et al. Coordination corrected ab initio formation enthalpies. npj Comput. Mater. 5, 59 (2019).10.1038/s41524-019-0192-1 ↗