Anisotropic mechanical properties and electronic structures of transition metal carbonitrides M2CN (M = V, Ti, Ta, Nb, Hf and Zr) by first-principles calculations
Source abstract
Abstract
Transition metal carbonitrides play an important role in high-temperature structural ceramics, high-temperature coatings and alloy reinforcements. In this paper, we have searched for more than a dozen compounds of the type MxCyNz, with the special focus on M2CN compounds. The electronic structure and mechanical properties of transition-metal carbonitrides M2CN (M = V, Ti, Ta, Nb, Hf and Zr) are investigated by the first-principle calculations based on the density functional theory. The stability of ternary compounds M2CN is evaluated by calculating cohesive energy, formation energy and phonon dispersion spectrum. Electronic structures and chemical bonding characteristics are analyzed by the density of states and Mulliken population analysis. The mechanical properties, such as bulk, shear, Young's modulus, hardness and Poisson’s ratio, are obtained, the modulus of M2CN is generally higher than that of other carbonitrides. The anisotropic mechanical properties of M2CN are interpreted, anisotropic index and three-dimensional surface contours show that Ti2CN has the weakest elastic anisotropy. The simple mixed values HM, BM, GM and EM are calculated and are compared with the earlier calculated and experimental values.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: MXene and MAX Phase Materials · Advanced materials and composites · Metal and Thin Film Mechanics
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (54)
Show source-provided references
1. X.Y. Chong, Hu MingYu, Wu Peng et al., Tailoring the anisotropic mechanical properties of hexagonal M7X3 (M=Fe, Cr, W, Mo; X=C, B) by multialloying. Acta Mater. 169, 193–208 (2019). https://doi.org/10.1016/j.actamat.2019.03.01510.1016/j.actamat.2019.03.015 ↗
2. X.Y. Chong, P.W. Guan, M.Y. Hu et al., Exploring accurate structure, composition and thermophysical properties of η carbides in 17.90 wt% W-4.15 wt% Cr-1.10 wt% V-0.69 wt% C steel. Scripta Mater. 154, 149–153 (2018). https://doi.org/10.1016/j.scriptamat.2018.05.03810.1016/j.scriptamat.2018.05.038 ↗
3. E. Martinez, U. Wiklund, J. Esteve, F. Montalà, L.L. Carreras, Tribological performance of TiN supported molybdenum and tantalum carbide coatings in abrasion and sliding contact. Wear 253, 1182–1187 (2002). https://doi.org/10.1016/S0043-1648(02)00245-410.1016/S0043-1648(02)00245-4 ↗
4. J. Esteve, E. Martinez, A. Lousa, F. Montalà, L.L. Carreras, Microtribological characterization of group V and VI metal-carbide wear-resistant coatings effective in the metal casting industry. Surf. Coat. Technol. 133, 314–318 (2000). https://doi.org/10.1016/S0257-8972(00)00948-810.1016/S0257-8972(00)00948-8 ↗
5. S. Zhang, Material development of titanium carbonitride-based cermets for machining application. Key Eng. Mater. 138–140, 521–544 (1998). https://doi.org/10.4028/www.scientific.net/KEM.138-140.52110.4028/www.scientific.net/KEM.138-140.521 ↗
6. A. T. Santhanam, Application of transition metal carbides and nitrides in industrial tools, The Chemistry of Transition Metal Carbides and Nitrides. Springer, The Netherlands. 28–52 (1996). https://doi.org/10.1007/978-94-009-1565-7_2.10.1007/978-94-009-1565-7_2 ↗
7. J.G. Speer, J.R. Michael, S.S. Hansen, Carbonitride precipitation in niobium/vanadium microalloyed steels. Metallurgical and Materials Transactions A. 18, 211–222 (1987). https://doi.org/10.1007/bf0282570210.1007/bf02825702 ↗
8. R.W. Harrison, W.E. Lee, Processing and properties of ZrC, ZrN and ZrCN ceramics: a review. Adv. Appl. Ceram. 115(5), 294 (2016). https://doi.org/10.1179/1743676115Y.000000006110.1179/1743676115Y.0000000061 ↗
9. W.S. Williams, Transition metal carbides, nitrides, and borides for electronic applications. JOM. 49, 38–42 (1997). https://doi.org/10.1007/bf0291465510.1007/bf02914655 ↗
10. S.-H. Jhi, J. Ihm, S.G. Louie, M.L. Cohen, Electronic mechanism of hardness enhancement in transition-metal carbonitrides. Nature 399, 132–134 (1999). https://doi.org/10.1038/2014810.1038/20148 ↗
11. Y.H.R. Chang, Tiem Leong Yoon, Effects of nitrogen addition and growth condition on the enhanced mechanical properties of transition metal carbides TMC (TM = Zr, Hf). Ceram. Int. 46, 1124–1136 (2020). https://doi.org/10.1016/j.ceramint.2019.09.08110.1016/j.ceramint.2019.09.081 ↗
12. J.C. Cao, Q.L. Yong, Y.Q. Liu, X.J. Sun, Precipitation of microalloyed carbonitride and its strengthening mechanism in low carbon steels containing Nb and Mo. Trans. Mater. Heat Treatm. 27, 51–55 (2006). https://doi.org/10.3969/j.issn.1009-6264.2006.05.01310.3969/j.issn.1009-6264.2006.05.013 ↗
13. S. Liu, Y. Chen, G. Liu, S. Guan, Q. Li, J. Niu, Theoretical calculation of carbonitrides in Medium-carbon V-Ti-N microalloyed steel. Mater. Mech. Eng. 31(1), 78–81 (2007). https://doi.org/10.3969/j.issn.1000-3738.2007.01.02410.3969/j.issn.1000-3738.2007.01.024 ↗
14. T. Wen, B. Ye, M.C. Nguyen, M. Ma, Y. Chu, Thermophysical and mechanical properties of novel high-entropy metal nitride-carbides. https://doi.org/10.1111/JACE.17333.10.1111/JACE.17333 ↗
15. P. Duwez, F. Odell, Phase relationships in the binary systems of nitrides and carbides of zirconium, columbium, titanium, and vanadium. J. Electrochem. Soc. 97, 299–304 (1950). https://doi.org/10.1149/1.277788510.1149/1.2777885 ↗
16. J. Gatterer, G. Dufek, P. Ettmayer, R. Kieffer, Das kubische Tantalmononitrid (B 1-Typ) und seine Mischbarkeit mit den isotypen Übergangsmetallnitriden und-carbiden. Chem. Mon. 106, 1137–1147 (1975). https://doi.org/10.1007/BF0090622610.1007/BF00906226 ↗
17. R Kieffer, P Ettmayer, G Dufek, H Nowotny. Neue untersuchungen über die mischbarkeit von übergangsmetallnitriden und-karbiden, Metall, Berlin, 1972.
18. H. Nowotny, F. Benesovsky, E. Rudy, A. Wittmann, Aufbau und Zunderverhalten von Niob-Bor-Silicium-Legierungen. Monatshefte für Chemie und verwandte Teile anderer Wissenschaften. 91, 975–990 (1960). https://doi.org/10.1007/BF0092956510.1007/BF00929565 ↗
19. K. Constant, R. Kieffer, P. Ettmayer, Über das pseudoternäre System “HfO”−HfN−HfC. Chem. Mon. 106, 823–832 (1975). https://doi.org/10.1007/BF0090087610.1007/BF00900876 ↗
20. M.D. Segall, J.D. Philip, M.J. Lindan, C.J.P. Probert, P.J. Hasnip, S.J. Clark, M.C. Payne, First-principles simulation: ideas, illustrations and the CASTEP code. J. Phys.-Condes. Matter. 14, 2717–2744 (2002). https://doi.org/10.1088/0953-8984/14/11/30110.1088/0953-8984/14/11/301 ↗
21. S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.J. Probert, K. Refson, M.C. Payne, First principles methods using CASTEP. Zeitschrift für Kristallographie. 220, 567–570 (2005). https://doi.org/10.1524/zkri.220.5.567.6507510.1524/zkri.220.5.567.65075 ↗
22. H.J. Monkhorst, J.D. Pack, Special points for Brillouin-zone integrations. Phys. Rev. B: Condens. Matter Mater. Phys. 13, 5188–5192 (1976). https://doi.org/10.1103/PhysRevB.16.174610.1103/PhysRevB.16.1746 ↗
23. J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996). https://doi.org/10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865 ↗
24. XiaoYu Chong, YeHua Jiang, R. Zhou, J. Feng, Electronic structures mechanical and thermal properties of V-C binary compounds. RSC Adv. 4, 44959 (2014). https://doi.org/10.1039/c4ra07543a10.1039/c4ra07543a ↗
25. X.Y. Chong, Y.H. Jiang, R. Zhou, J. Feng, First principles study the stability, mechanical and electronic properties of manganese carbides. Comput. Mater. Sci. 87, 19–25 (2014). https://doi.org/10.1016/j.commatsci.2014.01.05410.1016/j.commatsci.2014.01.054 ↗
26. B. Xiao, J.D. Xing, J. Feng, C.T. Zhou, Y.F. Li, W. Su, X.J. Xie, Y.H. Cheng, A comparative study of Cr7C3, Fe3C and Fe2B in cast iron both from ab initio calculations and experiments. J. Phys. D: Appl. Phys. 42, 115415 (2009). https://doi.org/10.1088/0022-3727/42/11/11541510.1088/0022-3727/42/11/115415 ↗
27. C.T. Zhou, J.D. Xing, B. Xiao, J. Feng, X.J. Xie, Y.H. Chen, First principles study on the structural properties and electronic structure of X2B (X = Cr, Mn, Fe Co, Ni, Mo and W) compounds. Comput. Mater. Sci. 44, 1056–1064 (2009). https://doi.org/10.1016/j.commatsci.2008.07.03510.1016/j.commatsci.2008.07.035 ↗
28. J.J. Han, C.P. Wang, X.J. Liu, Y. Wang, Z.K. Liu, First-principles calculation of structural, mechanical, magnetic and thermodynamic properties for γ-M23C6 (M = Fe, Cr) compounds. J. Phys.-Condes. Matter. 24, 505503 (2012). https://doi.org/10.1088/0953-8984/24/50/50550310.1088/0953-8984/24/50/505503 ↗
29. Z.J. Wu, E.J. Zhao, H.P. Xiang, X.F. Hao, X.J. Liu, J. Meng, Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles. Phys. Rev. B. 76, 054115 (2007). https://doi.org/10.1103/PhysRevB.76.05411510.1103/PhysRevB.76.054115 ↗
30. D.H. Chung, W.R. Buessem, The elastic anisotropy of crystals. J. Appl. Phys. 38, 2535–2540 (1967). https://doi.org/10.1063/1.170981910.1063/1.1709819 ↗
31. B. Xiao, J. Feng, C.T. Zhou, Y.H. Jiang, R. Zhou, Mechanical properties and chemical bonding characteristics of Cr7C3 type multicomponent carbides. J. Appl. Phys. 109, 023507 (2011). https://doi.org/10.1063/1.353203810.1063/1.3532038 ↗
32. D. Li, F.B. Tian, D.F. Duan, K. Bao, B.H. Chu, X.J. Sha, B.B. Liu, T. Cui, Mechanical and metallic properties of tantalum nitrides from first-principles calculations. RSC Adv. 4, 10133–10139 (2014). https://doi.org/10.1039/c3ra46734a10.1039/c3ra46734a ↗
33. S.I. Ranganathan, M. Ostoja-Starzewski, Universal elastic anisotropy index. Phys. Rev. Lett. 101, 055504 (2008). https://doi.org/10.1103/PhysRevLett.101.05550410.1103/PhysRevLett.101.055504 ↗
34. J.F. Nye, Physical properties of crystals (Oxford University Press, Oxford, 1957)
35. M. Hu, C. Ge, Y. Jie, J. Feng, Mechanical and optical properties of Cs4BX6 (B = Pb, Sn; X = Cl, Br, I) zero-dimension perovskites. J. Phys. Chem. C. 121, 27053–27058 (2017). https://doi.org/10.1021/acs.jpcc.7b1062910.1021/acs.jpcc.7b10629 ↗
36. L. Sun, Y. Gao, B. Xiao, Y. Li, G. Wang, Anisotropic elastic and thermal properties of titanium borides by first-principles calculations. J. Alloy. Compd. 579, 457–467 (2013). https://doi.org/10.1016/j.jallcom.2013.06.11910.1016/j.jallcom.2013.06.119 ↗
37. X.-Q. Chen, H. Niu, D. Li, Y. Li, Modeling hardness of polycrystalline materials and bulk metallic glasses. Intermetallics 19, 1275–1281 (2011). https://doi.org/10.1016/j.intermet.2011.03.02610.1016/j.intermet.2011.03.026 ↗
38. P. Sarker, T. Harrington, C. Toher, C. Oses, M. Samiee, J.-P. Maria, D.W. Brenner, K.S. Vecchio, S. Curtarolo, High-entropy high-hardness metal carbides discovered by entropy descriptors. Nat. Commun. 9, 1–10 (2018). https://doi.org/10.1038/s41467-018-07160-710.1038/s41467-018-07160-7 ↗
39. J. Yue, W. Zhao, G. Li, W. Gao, Microstructure and mechanical properties of VN/SiO2 nanomultilayers synthesized by reactive sputtering. Mater. Lett. 62, 1621–1623 (2008). https://doi.org/10.1016/j.matlet.2007.09.04010.1016/j.matlet.2007.09.040 ↗
40. C. Li, W. Xiuquan, Y. Fei, Li Jia, Research on microstructure and mechanical properties of TiN coating. Cemented Carbide. 23, 8–10 (2006). https://doi.org/10.3969/j.issn.1003-7292.2006.01.00310.3969/j.issn.1003-7292.2006.01.003 ↗
41. N. Patel, S. Wang, A. Inspektor, P.A. Salvador, Secondary hardness enhancement in large period TiN/TaN superlattices. Surf. Coat. Technol. 254, 21–27 (2014). https://doi.org/10.1016/j.surfcoat.2014.05.03010.1016/j.surfcoat.2014.05.030 ↗
42. A. Madan, S.A. Yun-yu Wang, C. Barnett, H. Engström, L. Ljungcrantz, M.G. Hultman, Enhanced mechanical hardness in epitaxial nonisostructural Mo/NbN and W/NbN superlattices. J. Appl. Phys. 84, 776–785 (1998). https://doi.org/10.1063/1.36813710.1063/1.368137 ↗
43. C. Escobar, M. Villarreal, J.C. Caicedo, J. Esteve, P. Prieto, Mechanical and tribological behavior of VN and HfN films deposited via reactive magnetron sputtering. Surf. Rev. Lett. 20, 1350040 (2013). https://doi.org/10.1142/S0218625X1350040610.1142/S0218625X13500406 ↗
44. Zhang H C, Densification and mechanical properties of ZrN ceramic (2016).
45. W. Fanjing, Y. Lihua, J. Hongbo, X. Junhua, J. Shi, Influence of Cu content on the structure, mechanical, friction and wear properties of VCN–Cu films. Coatings. 8, 95 (2018). https://doi.org/10.3390/coatings803009510.3390/coatings8030095 ↗
46. M.H. Ding, B.L. Wang, L. Li, Y.F. Zheng, Preparation and characterization of TaCxN1−x coatings on biomedical 316L stainless steel. Surf. Coat. Technol. 204, 2519–2526 (2010). https://doi.org/10.1016/j.surfcoat.2010.01.02810.1016/j.surfcoat.2010.01.028 ↗
47. W.F. Piedrahita, L. Emerson Coy, C. Amaya, I. Llarena, J.C. Caicedo, L. Yate, Influence of the negative R.F. bias voltage on the structural, mechanical and electrical properties of Hf–C–N coatings. Surf. Coat. Technol. 286, 251–255 (2016). https://doi.org/10.1016/j.surfcoat.2015.12.05010.1016/j.surfcoat.2015.12.050 ↗
48. E. Grigore, C. Ruset, X. Li, H. Dong, Zirconium carbonitride films deposited by combined magnetron sputtering and ion implantation (CMSII). Surf. Coat. Technol. 204, 1889–1892 (2010). https://doi.org/10.1016/j.surfcoat.2009.11.01210.1016/j.surfcoat.2009.11.012 ↗
49. M. Shinn, S.A. Barnett, Effect of superlattice layer elastic moduli on hardness. Appl. Phys. Lett. 64, 61–63 (1994). https://doi.org/10.1063/1.11092210.1063/1.110922 ↗
50. Q. Yang, W. Lengauer, T. Koch, M. Scheerer, I. Smid, Hardness and elastic properties of Ti(CxN1−x), Zr(CxN1−x) and Hf(CxN1−x). J. Alloy. Compd. 309, L5–L9 (2000). https://doi.org/10.1016/S0925-8388(00)01057-410.1016/S0925-8388(00)01057-4 ↗
51. S.H. Kim, Y.J. Baik, D. Kwon, Analysis of interfacial strengthening from composite hardness of TiN/VN and TiN/NbN multilayer hard coatings. Surf. Coat. Technol. 187, 47–53 (2004). https://doi.org/10.1016/j.surfcoat.2004.01.01110.1016/j.surfcoat.2004.01.011 ↗
52. H.-S. Seo, T.-Y. Lee, J.G. Wen, I. Petrov, J.E. Greene, Growth and physical properties of epitaxial HfN layers on MgO(001). J. Appl. Phys. 96, 1 (2004). https://doi.org/10.1063/1.175978310.1063/1.1759783 ↗
53. G. Sai Gautam, K.C. Hari Kumar, Elastic, thermochemical and thermophysical properties of rock salt-type transition metal carbides and nitrides: a first principles study. J. Alloy. Compd. 587, 380–386 (2014). https://doi.org/10.1016/j.jallcom.2013.10.15610.1016/j.jallcom.2013.10.156 ↗
54. J.C. Caicedo, C. Amaya, L. Yate, M.E. Gómez, G. Zambrano, J. Alvaarado-Rivera, J. Muñoz-Saldaña, P. Prieto, TiCN/TiNbCN multilayer coatings with enhanced mechanical properties. Appl. Surf. Sci. 256, 5898–5904 (2010). https://doi.org/10.1016/j.apsusc.2010.03.07110.1016/j.apsusc.2010.03.071 ↗