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First-principles study of newly synthesized nanolaminate Mo₂Ga₂C

Wei Dong Ling

College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China

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Pan Wei

College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China

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Ji Zheng Duan

Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000, China

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, and

Wen Shan Duan

College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, China

E-mail Address: duanws@nwnu.edu.cn

Corresponding author.

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https://doi.org/10.1142/S0217984917502487Cited by:1 (Source: Crossref)

Abstract

Mo₂Ga₂C, which is a new member of MAX phases family discovered recently, has been regarded as the first compound of M₂A₂X family considering that no members of M₂A₂X phases have been found. Our work conducted first-principles calculations of new nanolaminate Mo₂Ga₂C followed by comparison with Mo-containing M₂AX phases (Mo₂GaC). Our results have shown that electric conductivity and ductile properties are greatly increased by adding Ga-layer, while theoretical hardness is retained. The Mo₂Ga₂C is found to possess more metallicity.

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References

1. V. H. Nowotny, Prog. Solid State Chem. 2 (1970) 27. Google Scholar
2. M. W. Barsoum, Prog. Solid State Chem. 28 (2000) 201. Web of Science, Google Scholar
3. J. Wang and Y. Zhou, Annu. Rev. Mater. Res. 39 (2009) 415. Web of Science, ADS, Google Scholar
4. P. Eklund, M. Beckers, U. Jansson, H. Hogberg and L. Hultman, Thin Solid Films 518 (2010) 1851. Web of Science, ADS, Google Scholar
5. Z. M. Sun, Int. Mater. Rev. 56 (2011) 143. Web of Science, Google Scholar
6. M. W. Barsoum and M. Radovic, Annu. Rev. Mater. Res. 41 (2011) 195. Web of Science, ADS, Google Scholar
7. M. W. Barsoum and T. El-Raghy, Am. Sci. 89 (2001) 334C43. Google Scholar
8. L. E. Toth, J. Less-Common Met. 13 (1967) 129. Web of Science, Google Scholar
9. I. R. Shein and A. L. Ivanovskii, Physica C 470 (2010) 533. Web of Science, ADS, Google Scholar
10. C. Hu, C. C. Lai, Q. Tao, J. Lu, J. Halim, L. Sun, J. Zhang, J. Yang, B. Anasori, J. Wang, Y. Sakka, L. Hultman, P. Eklund, J. Rosen and M. W. Barsoum, Chem. Commun. 51 (2015) 6560. Web of Science, Google Scholar
11. C. C. Lai, R. Meshkian, M. Dahlqvist, J. Lu, J. Rosen and M. W. Barsoum, Acta Mater. 99 (2015) 157. Web of Science, ADS, Google Scholar
12. B. Liu, J. Y. Wang, J. Zhang, J. M. Wang, F. Z. Li and Y. C. Zhou, Appl. Phys. Lett. 94 (2009) 181906. Web of Science, ADS, Google Scholar
13. J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865. Web of Science, ADS, Google Scholar
14. D. Vanderbilt, Phys. Rev. B 41 (1990) 7892. Web of Science, ADS, Google Scholar
15. F. M. Gao, Phys. Rev. B 73 (2006) 132104. Web of Science, ADS, Google Scholar
16. L. Fast, J. M. Wills, B. Johansson and O. Eriksson, Phys. Rev. B. 51 (1995) 17431. Web of Science, ADS, Google Scholar
17. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Clarendon, Oxford, 1956). Google Scholar
18. W. Voigt, Lehrbuch der Kristallphysik (Teubner, Leipzig, 1928). Google Scholar
19. A. Reuss, Z. Angew. Math. Mech. 9 (1929) 49. ADS, Google Scholar
20. R. Hill, Proc. Phys. Soc. Lond. 65 (1952) 350. ADS, Google Scholar
21. I. R. Shein and A. L. Ivanovskii, Phys. Status Solidi B 248 (2011) 228. ADS, Google Scholar
22. S. F. Pugh, Philos. Mag. 45 (1954) 823. Web of Science, Google Scholar
23. J. Haines, J. M. Leger and G. Bocquillon, Annu. Rev. Mater. Res. 31 (2001) 1. Web of Science, ADS, Google Scholar
24. P. Ravindran, L. Fast, P. A. Korzhavyi, B. Johnnsson, J. Wills and O. Eriksson, J. Appl. Phys. 84 (1998) 4891. Web of Science, ADS, Google Scholar
25. V. Tvergaard and J. W. Hutchinson, J. Am. Chem. Soc. 71 (1998) 157. Google Scholar