| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
|
|
|
|
An Orthorhombic Phase of Superhard $o$-BC$_{4}$N |
| Nian-Rui Qu, Hong-chao Wang, Qing Li, Zhi-Ping Li**, Fa-Ming Gao** |
Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004
|
|
| Cite this article: |
|
Nian-Rui Qu, Hong-chao Wang, Qing Li et al 2019 Chin. Phys. Lett. 36 036201 |
|
|
|
|
Abstract A potential superhard $o$-BC$_{4}$N with $Imm2$ space group is identified by ab initio evolutionary methodology using CALYPSO code. The structural, electronic and mechanical properties of $o$-BC$_{4}$N are investigated. The elastic calculations indicate that $o$-BC$_{4}$N is mechanically stable. The phonon dispersions imply that this phase is dynamically stable under ambient conditions. The structure of $o$-BC$_{4}$N is more energetically favorable than $g$-BC$_{4}$N above the pressure of 25.1 GPa. Here $o$-BC$_{4}$N is a semiconductor with an indirect band gap of about 3.95 eV, and the structure is highly incompressible with a bulk modulus of 396.3 GPa and shear modulus of 456.0 GPa. The mechanical failure mode of $o$-BC$_{4}$N is dominated by the shear type. The calculated peak stress of 58.5 GPa in the (100)[001] shear direction sets an upper bound for its ideal strength. The Vickers hardness of $o$-BC$_{4}$N reaches 78.7 GPa, which is greater than that of $t$-BC$_{4}$N and $bc$-BC$_{4}$N proposed recently, confirming that $o$-BC$_{4}$N is a potential superhard material.
|
|
|
Received: 21 October 2018
Published: 24 February 2019
|
|
| PACS: |
62.20.-x
|
(Mechanical properties of solids)
|
|
|
| Fund: Supported by the National Natural Science Foundation of China under Grant Nos 21671168 and 21875205, the Hebei Natural Science Foundation under Grant No B2015203096, and the Qinhuangdao Science and Technology Support Program under Grant No 201703A014. |
|
|
|
| [1] | Haines J, Leger J and Bocquillon G 2001 Annu. Rev. Mater. Res. 31 1 | | [2] | Liu A Y and Cohen M L 1989 Science 245 841 | | [3] | Hanae N and Satoshi I 1996 J. Phys. Chem. Solids 57 41 | | [4] | Solozhenko V L, Andrault D, Fiquet G, Mezouar M and Rubie D C 2001 Appl. Phys. Lett. 78 1385 | | [5] | Zhao Y, He D W, Daemen L L, Shen T D, Schwarz R B, Zhu Y, Bish D L, Huang J, Zhang J, Shen G, Qian J and Zerda T W 2002 J. Mater. Res. 17 3139 | | [6] | Tang M, He D, Wang W, Wang H, Xu C, Li F and Guan J 2012 Scr. Mater. 66 781 | | [7] | Luo X G, Zhou X F, Liu Z Y, He J L, Xu B, Yu D L, Wang H T and Tian Y J 2008 J. Phys. Chem. C 112 9516 | | [8] | Zhang Y, Sun H and Chen C F 2008 Phys. Rev. B 77 094120 | | [9] | Li F, Man Y H, Li C M, Wang J P and Chen Z Q 2015 Comput. Mater. Sci. 102 327 | | [10] | Wang D, Shi R and Gan L H 2017 Chem. Phys. Lett. 669 80 | | [11] | Guo W F, Wang L S, Li Z P, Xia M R and Gao F M 2015 Chin. Phys. Lett. 32 096201 | | [12] | Gou H, Hou L, Zhang J, Sun G, Gao L and Gao F 2006 Appl. Phys. Lett. 89 141910 | | [13] | Wang Y, Lv J, Zhu L and Ma Y 2010 Phys. Rev. B 82 094116 | | [14] | Wang Y, Lv J, Zhu L and Ma Y 2012 Comput. Phys. Commun. 183 2063 | | [15] | Li Q, Zhou D, Zheng W, Ma Y and Chen C 2013 Phys. Rev. Lett. 110 136403 | | [16] | Li Y W, Hao J, Liu H Y, Lu S Y and Tse J S 2015 Phys. Rev. Lett. 115 105502 | | [17] | Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864 | | [18] | Kohn W and Sham L J 1965 Phys. Rev. 140 A1133 | | [19] | Blöchl P E 1994 Phys. Rev. B 50 17953 | | [20] | Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 | | [21] | Ding Y C 2012 Physica B 407 2282 | | [22] | Baroni S, de Gironcoli S, dal Corso A and Giannozzi P 2001 Rev. Mod. Phys. 73 515 | | [23] | Lazzeri M and Mauri F 2003 Phys. Rev. Lett. 90 036401 | | [24] | Troullier N and Martins J L 1991 Phys. Rev. B 43 1993 | | [25] | Roundy D, Krenn C R, Cohen M L and Morris J W Jr 1999 Phys. Rev. Lett. 82 2713 | | [26] | Zhang R F, Veprek S and Argon A S 2008 Phys. Rev. B 77 172103 | | [27] | Yang J, Sun H and Chen C 2008 J. Am. Chem. Soc. 130 7200 | | [28] | Chen X Q, Fu C L and Podloucky R 2008 Phys. Rev. B 77 064103 | | [29] | Gao F, He J, Wu E, Liu S, Yu D, Li D, Zhang S and Tian Y 2003 Phys. Rev. Lett. 91 015502 | | [30] | Gao F, Xu R and Liu K 2005 Phys. Rev. B 71 052103 | | [31] | Gao F 2006 Phys. Rev. B 73 132104 | | [32] | Cracknell A P, Davies B L, Miller S C and Love W F 1979 Kronecker Product Tables (New York: Plenum Press) | | [33] | Savin A, Nesper R, Wengert S and Fässler T F 1997 Angew. Chem. Int. Ed. English 36 1808 | | [34] | Gutiérrez G, Menéndez-Proupin E and Singh A K 2006 J. Appl. Phys. 99 103504 | | [35] | Mouhat F and Coudert F X 2014 Phys. Rev. B 90 224104 | | [36] | Hill R 1952 Proc. Phys. Soc. Sect. A 65 349 | | [37] | Pugh S F 1954 Philos. Mag. A 45 823 | | [38] | Li Z, Gao F and Xu Z 2012 Phys. Rev. B 85 144115 | | [39] | Li Z and Gao F 2012 Phys. Chem. Chem. Phys. 14 869 | | [40] | Chen X Q, Niu H, Li D and Li Y 2011 Intermetallics 19 1275 | | [41] | Chen X Q, Niu H, Franchini C, Li D Z and Li Y Y 2011 Phys. Rev. B 84 121405 |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
