Hexagonal high-pressure phase of tantalum mononitride predicted from first principles

Journal of Applied Physics

Volumn 113, Issue 8, 2013, Pages

  Yan, Haiyan ^a   Dou, Chunsheng ^a   Zhang, Meiguang ^a   Wang, Hui ^b,c  

^a BAOJI UNIVERSITY OF ARTS AND SCIENCES   (China)

^b JILIN UNIVERSITY   (China)

^c CHANGCHUN INSTITUTE OF APPLIED CHEMISTRY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AMBIENT PRESSURES; CRYSTAL STRUCTURAL; FIRST PRINCIPLES; HIGH BULK MODULUS; HIGH-PRESSURE PHASE; PARTICLE SWARM OPTIMIZATION ALGORITHM; PHONON DISPERSIONS; YOUNG'S MODULUS;

ALGORITHMS; CRYSTAL STRUCTURE; ELASTIC MODULI; PARTICLE SWARM OPTIMIZATION (PSO);

TANTALUM COMPOUNDS;

EID: 84874829452     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4792731     Document Type: Article

References (46)

1. L. E. Toth, Transition Metal Carbides and Nitrides (Academic, New York, 1974).
2. S. T. Oyama, The Chemistry of Transition Metal Carbides and Nitrides (Black Academic and Professional, London, 1996).
3. I. Pollini, A. Mosser, and C. Parlebas, Phys. Rep. 355, 1 (2001). 10.1016/S0370-1573(01)00018-7
4. C. S. Shin, D. Gall, P. Desjardins, A. Vailionis, H. Kim, I. Petrov, J. E. Greene, and M. Odén, Appl. Phys. Lett. 75, 3808 (1999). 10.1063/1.125463
5. T. Oku, E. Kawakami, M. Uekubo, K. Takahiro, S. Yam-aguchi, and M. Murakami, Appl. Surf. Sci. 99, 265 (1996). 10.1016/0169-4332(96)00464-3
6. B. Du and I. I. Suni, Electrochem. Solid-State Lett. 8, G283 (2005). 10.1149/1.2030527
7. O. Yu. Zhizhun, Ya. V. Zaulichny, and E. A. Zhurakovskii, Powder Metall. Met. Ceram. 37, 425 (1998). 10.1007/BF02676030
8. E. J. Zhao, B. Hong, J. Meng, and Z. J. Wu, J. Comput. Chem. 30, 2358 (2009). 10.1002/jcc.21234
9. T. E. Kim, S. Han, W. J. Son, E. Cho, H. S. Ahn, and S. Shin, Comput. Mater. Sci. 44, 577 (2008). 10.1016/j.commatsci.2008.04.017
10. F. Z. Ren and Y. X. Wang, Thin Solid Films 519, 3954 (2011). 10.1016/j.tsf.2011.01.247
11. J. Chang, G. P. Zhao, X. L. Zhou, K. Liu, and L. Y. Lu, J. Appl. Phys. 112, 083519 (2012). 10.1063/1.4759279
12. Y. C. Wang, J. Lv, L. Zhu, and Y. M. Ma, Phys. Rev. B 82, 094116 (2010). 10.1103/PhysRevB.82.094116
13. Y. C. Wang, J. Lv, L. Zhu, and Y. M. Ma, Comput. Phys. Commun. 183, 2063 (2012). 10.1016/j.cpc.2012.05.008
14. H. Wang, J. S. Tse, K. Tanaka, T. Iitaka, and Y. M. Ma, Proc. Natl. Acad. Sci. U.S.A. 109, 6463 (2012). 10.1073/pnas.1118168109
15. L. Zhu, Z. W. Wang, Y. C. Wang, G. T. Zou, H. K. Mao, and Y. M. Ma, Proc. Natl. Acad. Sci. U.S.A. 109, 751 (2012). 10.1073/pnas.1119375109
16. Y. C. Wang, H. Y. Liu, J. Lv, L. Zhu, H. Wang, and Y. M. Ma, Nat. Commun. 2, 563 (2011). 10.1038/ncomms1566
17. J. Lv, Y. C. Wang, L. Zhu, and Y. M. Ma, Phys. Rev. Lett. 106, 015503 (2011). 10.1103/PhysRevLett.106.015503
18. L. Zhu, H. Wang, Y. C. Wang, J. Lv, Y. M. Ma, Q. L. Cui, Y. M. Ma, and G. T. Zou, Phys. Rev. Lett. 106, 145501 (2011). 10.1103/PhysRevLett.106.145501
19. D. Nishio-Hamane, M. G. Zhang, T. Yagi, and Y. M. Ma, Am. Mineral. 97, 568 (2012). 10.2138/am.2012.3973
20. C. L. Guillaume, E. Gregoryanz, O. Degtyareva, M. I. McMahon, M. Hanfland, S. Evans, M. Guthrie, S. V. Sinogeikin, and H. K. Mao, Nat. Phys. 7, 211 (2011). 10.1038/nphys1864
21. Y. M. Ma, Y. C. Wang, J. Lv, and L. Zhu, CALYPSO, version 1.3, 2012, see http://www.calypso.cn/.
22. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
23. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
24. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
25. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
26. J. D. Pack and H. J. Monkhorst, Phys. Rev. B 16, 1748 (1977). 10.1103/PhysRevB.16.1748
27. A. Togo, F. Oba, and I. Tanaka, Phys. Rev. B 78, 134106 (2008). 10.1103/PhysRevB.78.134106
28. R. Hill, Proc. Phys. Soc., London, Sect. A 65, 349 (1952). 10.1088/0370-1298/65/5/307
29. A. Šimůnek, Phys. Rev. B 75, 172108 (2007). 10.1103/PhysRevB.75.172108
30. F. Birch, Phys. Rev. 71, 809 (1947). 10.1103/PhysRev.71.809
31. A. N. Christensen and B. Lebech, Acta Crystallogr. B 34, 261 (1978). 10.1107/S0567740878002733
32. G. Brauer, A. Skokan, A. Neuhaus, and E. Mohr, Monatsch. Chem. 103, 794 (1972). 10.1007/BF00905439
33. T. Mashimo, S. Tashiro, M. Nishida, K. Miyahara, and E. Eto, Physica B 239, 13 (1997). 10.1016/S0921-4526(97)00367-0
34. H. Wang, Q. Li, Y. W. Li, Y. Xu, T. Cui, A. R. Oganov, and Y. M. Ma, Phys. Rev. B 79, 132109 (2009). 10.1103/PhysRevB.79.132109
35. X. F. Li and Z. L. Liu, J. At. Mol. Sci. 3, 78 (2012). 10.4208/jams.040911.050711a
36. M. B. Kanoun, S. Goumri-Said, and M. Jaouen, Phys. Rev. B 76, 134109 (2007). 10.1103/PhysRevB.76.134109
37. M. Born, Proc. Cambridge Philos. Soc. 36, 160 (1940). 10.1017/S0305004100017138
38. D. B. Sirdeshmukh, L. Sirdeshmukh, and K. G. Subhadra, Atomistic Properties of Solids (Springer, Berlin, 2011).
39. A. Cazzani and M. Rovati, Int. J. Solids Struct. 40, 1713 (2003). 10.1016/S0020-7683(02)00668-6
40. F. Chu, M. Lei, S. A. Maloy, J. J. Petrovic, and T. E. Mitchell, Acta. Mater. 44, 3035 (1996). 10.1016/1359-6454(95)00442-4
41. M. R. Koehler, V. Keppens, B. C. Sales, R. Y. Jin, and D. Mandrus, J. Phys.D: Appl. Phys. 42, 095414 (2009) 10.1088/0022-3727/42/9/095414.
42. V. V. Brazhkin, A. G. Lyapin, and R. J. Hemley, Philos. Mag. A 82, 231 (2002). 10.1080/01418610208239596
43. P. Ravindran, L. Fast, P. A. Korzhavyi, B. Johansson, J. Wills, and O. Eriksson, J. Appl. Phys. 84, 4891 (1998). 10.1063/1.368733
44. E. Schreiber, O. L. Anderson, and N. Soga, Elastic Constants and Their Measurements (McGraw-Hill, New York, 1973).
45. S. C. Abrahams and F. S. L. Hsu, J. Chem. Phys. 63, 1162 (1975). 10.1063/1.431443
46. P. Vajeeston, P. Ravindran, C. Ravi, and R. Asokamani, Phys. Rev. B 63, 045115 (2001). 10.1103/PhysRevB.63.045115