Structure and Elastic Properties of (Nb1-xTax)C,  (Nb1-xHfx)C,  Ultra-High Temperature Solid Solution Ceramics using the First Principles Calculation

Myungjae Kim; Jiwoo Kim; Jiwoong Kim; Kyung-Nam Kim

doi:10.3740/MRSK.2021.31.12.682

All Issue

2021 Vol.31, Issue 12 Preview Page Next Page

Structure and Elastic Properties of (Nb_1-xTa_x)C, (Nb_1-xHf_x)C, Ultra-High Temperature Solid Solution Ceramics using the First Principles Calculation 제1원리계산을 이용한 (Nb_1-xTa_x)C, (Nb_1-xHf_x)C 초고온 세라믹 고용체의 구조 및 탄성특성

December 2021. pp. 682-689

PDF XML

Abstract

NbC, HfC, TaC, and their solid solution ceramics have been identified as the best materials for ultrahigh-temperature ceramics. However, their structural stability and elastic properties are mostly unclear. Thus, we investigated structure and elastic properties of (Nb_1-xTa_x)C and (Nb_1-xHf_x)C solid solutions via ab initio calculations. Our calculated results show that the stability of (Nb_1-xTa_x)C and (Nb_1-xHf_x)C increases with the increase of Hf and Ta content, and (Nb_1-xHf_x)C is more stable than (Nb_1-xTa_x)C at the same content of Hf and Ta. The lattice constants decrease with increasing of Hf and Ta content. (Nb_1-xTa_x)C and (Nb_1-xHf_x)C carbides are mechanically stable and brittle. Bulk modulus of (Nb_1-xTa_x)C increases with increasing Ta content. In contrast, bulk modulus of (Nb_1-xHf_x)C decreases with increasing Hf content. Hardness of solid solutions shows the highest values at the (Nb_0.25Ta_0.75)C and (Nb_0.75Hf_0.25)C. In particular, (Nb_0.75Hf_0.25)C shows the highest hardness for the current system. The results indicate that the overall mechanical properties of (Nb_1-xHf_x)C solid solutions are superior to those of (Nb_1-xTa_x)C solid solutions. Therefore, controlling the Hf and Ta element and content of the (Nb_1-xTa_x)C and (Nb_1-xHf_x)C Solid solution is crucial for optimizing the material properties.

Keywords

(Nb_1-xTa_x)C

(Nb_1-xHf_x)C

ultra-high temperature ceramics

elastic modulus

ab initio

References

T. Cheng, J. Eur. Ceram. Soc., 41, 2335 (2021). 10.1016/j.jeurceramsoc.2020.11.057

D. V. Vedel, O. N. Grigoriev, P. V. Mazur, A. E. Osipov, Powder Metall. Met. Ceram., 60, 60 (2021). 10.1007/s11106-021-00215-3

C. R. Wang, J. M. Yang and W. Hoffman, Mater. Chem. Phys., 74, 272 (2002). 10.1016/S0254-0584(01)00486-2

S. Vorotilo, K. Sidnov, I. Y. Mosyagin, A. V. Khvan, E. A. Levashov, E. I. Patsera and I. A. Abrikosov, J. Alloys Compd., 778, 480 (2019). 10.1016/j.jallcom.2018.11.219

J. Zhang, J. Jiang, Q. Song, T. Pan, Z. Wu, X. Jia and Y. Wen, Ceram. Int., 47, 28050 (2021). 10.1016/j.ceramint.2021.06.167

L. Miaja-Avila, B. W. Caplins, A. N. Chiaramonti, P. T. Blanchard, M. D. Brubaker, A. V. Davydov, D. R. Diercks, B. P. Gorman, A. Rishinaramangalam, D. F. Feezell, K. A. Bertness and N. A. Sanford, J. Phys. Chem. C., 125, 2626 (2021). 10.1021/acs.jpcc.0c08753

B. Kahl, C. Berndt and A. S. M. Ang, Surf. Coat. Technol., 416, 127128 (2021). 10.1016/j.surfcoat.2021.127128

A. Sevy, D. J. Matthew and M. D. Morse, J. Chem. Phys., 149, 044306 (2018). 10.1063/1.504142230068153

Y. Tan, Z. Teng, C. Chen, P. Jia, X. Zhou and H. Zhang, Ceram. Int., 47, 16882 (2021). 10.1016/j.ceramint.2021.02.264

10.

M. Woydt, S. Huang, J. Vleugels, H. Mohrbacher and E. Cannizza, Int. J. Refract. Met. Hard Mater., 72, 380 (2018). 10.1016/j.ijrmhm.2018.01.009

11.

F. Klocke and T. Krieg, CIRP Ann Manuf Technol, 48, 515 (1999). 10.1016/S0007-8506(07)63231-4

12.

J. Kim, M. Kim, K. M. Roh and I. Kang, J. Am. Ceram. Soc., 102, 6298 (2019). 10.1111/jace.16466

13.

H. Wang, B. Gao, X. Chen, J. Wang, S. Chen and Y. Gou, Appl Organomet Chem, 27, 166 (2013). 10.1002/aoc.2959

14.

J. Yang, Y. Wang, J. Huang, W. Wang, Z. Ye, S. Chen and Y. Zhao, J. Alloys Compd., 755, 211 (2018). 10.1016/j.jallcom.2018.05.009

15.

H. Wang, C.-A. Wang, X. Yao and D. Fang, J. Am. Ceram. Soc., 90, 1992 (2007). 10.1111/j.1551-2916.2007.01665.x

16.

V. V. Kurbatkina, E. I. Patsera, P. A. Loginov, T. A. Sviridova, V. V. Klechkovskaya and E. A. Levashov, Ceram. Int., 47, 26205 (2021). 10.1016/j.ceramint.2021.06.028

17.

S. H. Sheng R. F. Zhang and S. Veprek, Acta Mater., 56, 968 (2008). 10.1016/j.actamat.2007.10.050

18.

H. Yao, L. Ouyang and W.-Y. Ching, J. Am. Ceram. Soc., 90, 3194 (2007). 10.1111/j.1551-2916.2007.01931.x

19.

J. Kim and Y. J. Suh, Ceram. Int., 43, 12968 (2017). 10.1016/j.ceramint.2017.06.195

20.

J. Furthmller, J. Hafner and G. Kresse, Phys. Rev. B., 50, 15606 (1994). 10.1103/PhysRevB.50.156069975925

21.

S. Grimme, J Comput Chem., 27, 1787 (2006). 10.1002/jcc.2049516955487

22.

A. Matveev, M. Staufer, M. Mayer and N. Rosch, Int J Quantum Chem., 75, 863 (1999). 10.1002/(SICI)1097-461X(1999)75:4/5<863::AID-QUA51>3.0.CO;2-T

23.

A. V. D. Walle, Calphad., 33, 266 (2009). 10.1016/j.calphad.2008.12.005

24.

A. V. D. Walle, P. Tiwary, M. D. Jong, D. L. Olmsted, M. Asta, A. Dick, D. Shin, Y. Wang, L. Q. Chen and Z. K. Liu, Calphad., 42, 13 (2013). 10.1016/j.calphad.2013.06.006

25.

J. W. D. Connolly and A. R. Williams, Phys. Rev. B, 27, 5169 (1983). 10.1103/PhysRevB.27.5169

26.

R. M. Jones, AIAA Journal, 15, 16 (1977). 10.2514/3.7297

27.

W. Voigt, Lehrbuch der Kristallphysik (BG Teubner Leipzig und Berlin) 980 S. Reproduced 1966 Spring Fachmedien Wiesbaden GmbH, Leipzi, 980 (1928). 10.1007/978-3-663-15884-4PMC220150

28.

A. Reuss, Z. Angew. Math. Mech., 9, 49 (1929). 10.1002/zamm.19290090104

29.

R. Hill, Proc. Phys. Soc., 65, 349 (1952). 10.1088/0370-1298/65/5/307

30.

G. N. Greaves, A. L. Greer, R. S. Lakes and T. Rouxel, Nat. Mater., 10, 823 (2011). 10.1038/nmat313422020006

31.

R. Lakes, Science, 235, 1038 (1987). 10.1126/science.235.4792.103817782252

32.

Y. Tian, B. Xu and Z. Zhao, Int J Refract Hard Met., 33, 93 (2012). 10.1016/j.ijrmhm.2012.02.021

33.

S. I. Ranganathan and M. Ostoja-Starzewski, Phys. Rev. Lett., 101, 055504 (2008). 10.1103/PhysRevLett.101.05550418764407

34.

A. Yoshiasa, M. Tokuda, G. Kitahara, K. Unoki, H. Isobe, A. Nakatsuka and K. Sugiyama, J. Cryst. Growth, 574, 126327 (2021). 10.1016/j.jcrysgro.2021.126327

35.

J. Sautereau and A. Mocellin, J. Mater. Sci., 9, 761 (1974). 10.1007/BF00761796

36.

O. Cedillos-Barraza, S. Grasso, N. A. Nasiri, D. D. Jayaseelan, M. J. Reece and W. E. Lee, J. Eur. Ceram. Soc., 36, 1539 (2016). 10.1016/j.jeurceramsoc.2016.02.009

37.

F. Mouhat and F.-X. Coudert, Phys. Rev. B., 90, 224104 (2014). 10.1103/PhysRevB.90.224104

38.

S. Vorotilo, K. Sidnov, A. S. Sedegov, M. Abedi, K. Vorotilo and D. O. Moskovskikh, Comput. Mater. Sci., 201, 110869 (2022). 10.1016/j.commatsci.2021.110869

39.

J. Kim and S. Kang, J. Alloys Compd., 528, 20 (2012). 10.1016/j.jallcom.2012.02.124

40.

S. A. Ghaffari, M. A. Faghihi-Sani, F. Golestani-Fard and H. Mandal, J. Eur. Ceram. Soc., 33, 1479 (2013). 10.1016/j.jeurceramsoc.2013.01.017

41.

Y. Liu, Y. Jiang, R. Zhou and J. Feng, J. Alloys Compd., 582, 500 (2014). 10.1016/j.jallcom.2013.08.045

42.

J. Haines, J. M. Leger and G. Bocquillon, Annual Reviews, 31, 1 (2001). 10.1146/annurev.matsci.31.1.1

Information

Publisher :Materials Research Society of Korea
Publisher(Ko) :한국재료학회
Journal Title :Korean Journal of Materials Research
Journal Title(Ko) :한국재료학회지
Volume : 31
No :12
Pages :682-689
Received Date : 2021-10-29
Revised Date : 2021-11-22
Accepted Date : 2021-11-23
DOI :https://doi.org/10.3740/MRSK.2021.31.12.682

Korean Journal of Materials Research ISSN:1225-0562(Print) 2287-7258(Online) 한국재료학회지

All Issue