Surperhard monoclinic BC6N allotropes: First-principles investigations

doi:10.1088/1674-1056/ab3439

中国物理B ›› 2019, Vol. 28 ›› Issue (9): 96201-096201.doi: 10.1088/1674-1056/ab3439

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Surperhard monoclinic BC₆N allotropes: First-principles investigations

Nian-Rui Qu(屈年瑞), Hong-Chao Wang(王洪超), Qing Li(李青), Yi-Ding Li(李一鼎), Zhi-Ping Li(李志平), Hui-Yang Gou(缑慧阳), Fa-Ming Gao(高发明)

1 Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004, China;
2 Center for High Pressure Science and Technology Advanced Research, Beijing 100094, China

收稿日期:2019-06-17 修回日期:2019-07-10 出版日期:2019-09-05 发布日期:2019-09-05
通讯作者: Zhi-Ping Li, Fa-Ming Gao E-mail:zpli@ysu.edu.cn;fmgao@ysu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 21671168 and 21875205), the Hebei Natural Science Foundation, China (Grant No. B2015203096), and the Qinhuangdao Science and Technology Support Program, China (Grant No. 201703A014).

Surperhard monoclinic BC₆N allotropes: First-principles investigations

Nian-Rui Qu(屈年瑞)¹, Hong-Chao Wang(王洪超)¹, Qing Li(李青)¹, Yi-Ding Li(李一鼎)¹, Zhi-Ping Li(李志平)¹, Hui-Yang Gou(缑慧阳)², Fa-Ming Gao(高发明)¹

1 Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004, China;
2 Center for High Pressure Science and Technology Advanced Research, Beijing 100094, China

Received:2019-06-17 Revised:2019-07-10 Online:2019-09-05 Published:2019-09-05
Contact: Zhi-Ping Li, Fa-Ming Gao E-mail:zpli@ysu.edu.cn;fmgao@ysu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 21671168 and 21875205), the Hebei Natural Science Foundation, China (Grant No. B2015203096), and the Qinhuangdao Science and Technology Support Program, China (Grant No. 201703A014).

摘要/Abstract

摘要：

Via structural searching methodology and first-principles calculations, we predicted two new BC₆N allotropes, a C-centered monoclinic BC₆N (Cm-BC₆N) and a primitive-centered monoclinic BC₆N (Pm-BC₆N). The lattice vibrations, elastic properties, ideal strength, theoretical hardness, and electronic structure of the predicted BC₆N were investigated systematically. Our results reveal that Cm-BC₆N is more favorable energetically than graphite-like g-BC₆N above 20.6 GPa, which is lower than the transition pressures of r-BC₆N, t-BC₆N, and Pm-BC₆N. Both Cm-BC₆N and Pm-BC₆N are indirect semiconductors with band gaps of 2.66 eV and 0.36 eV, respectively. Cm-BC₆N exhibits the excellent ideal shear strength of 53.9 GPa in (011)[011], much greater than that of Pm-BC₆N (25.0 GPa in (010)[101] shear direction), and Cm-BC₆N shows a much lower anisotropy in shear strength than Pm-BC₆N. The Vickers hardness of Cm-BC₆N is estimated to be above 80 GPa, which is more outstanding than those of t-BC₆N and r-BC₆N.

关键词: superhard materials, elastic properties, boron-carbon-nitride, ideal strength

Abstract:

Key words: superhard materials, elastic properties, boron-carbon-nitride, ideal strength

中图分类号: (Mechanical properties of solids)

62.20.-x

屈年瑞, 王洪超, 李青, 李一鼎, 李志平, 缑慧阳, 高发明. Surperhard monoclinic BC₆N allotropes: First-principles investigations[J]. 中国物理B, 2019, 28(9): 96201-096201.

Nian-Rui Qu(屈年瑞), Hong-Chao Wang(王洪超), Qing Li(李青), Yi-Ding Li(李一鼎), Zhi-Ping Li(李志平), Hui-Yang Gou(缑慧阳), Fa-Ming Gao(高发明). Surperhard monoclinic BC₆N allotropes: First-principles investigations[J]. Chin. Phys. B, 2019, 28(9): 96201-096201.

参考文献 55

[40]	Guo W F, Wang L S, Li Z P, Xia M R and Gao F M 2015 Chin. Phys. Lett. 32 096201 doi: 10.1088/0256-307X/32/9/096201
[1]	Haines J, Leger J and Bocquillon G 2001 Annu. Rev. Mater. Res. 31 1
[41]	Gao F M, He J L, Wu E D, Liu S M, Yu D L, Li D C, Zhang S Y and Tian Y J 2003 Phys. Rev. Lett. 91 015502 doi: 10.1103/PhysRevLett.91.015502
[2]	Liu A Y and Cohen M L 1989 Science 245 841 doi: 10.1126/science.245.4920.841
[42]	Gao F M, Xu R and Liu K 2005 Phys. Rev. B 71 052103
[3]	Wentorf R H Jr. 1957 J. Chem. Phys. 26 956
[43]	Gao F M 2006 Phys. Rev. B 73 132104 doi: 10.1103/PhysRevB.73.132104
[4]	Horridge G A, Kuck S, Petermann K, Pohlmann U, Huber G, Nozaki H and Itoh S 1996 J. Phys. Chem. Solids 57 41 doi: 10.1016/0022-3697(95)00088-7
[44]	Gutiérrez G, Menéndez-Proupin E and Singh A K 2006 J. Appl. Phys. 99 103504 doi: 10.1063/1.2195421
[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 doi: 10.1557/JMR.2002.0454
[45]	Wu Z J, Zhao E J, Xiang H P, Hao X F, Liu X J and Meng J 2007 Phys. Rev. B 76 054115 doi: 10.1103/PhysRevB.76.054115
[6]	Fan X F, Wu H Y, Shen Z X and Kuo J L 2009 Diamond & Relat. Mater. 18 1278 doi: nd
[46]	Pugh S F 1954 Philos. Mag. A 45 823 doi: 10.1080/14786440808520496
[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
[47]	Yoo C S, Kim M, Lim J, Ryu Y J and Batyrev I G 2018 J. Phys. Chem. C 122 13054 doi: 10.1021/acs.jpcc.8b03415
[8]	Luo X G, Guo X J, Xu B, Wu Q, Hu Q, Liu Z, He J, Yu D, Tian Y and Wang H T 2007 Phys. Rev. B Condens. Matter 76 094103 doi: 10.1103/PhysRevB.76.094103
[48]	Li Z P, Gao F M and Xu Z M 2012 Comput. Mater. Sci. 62 55 doi: 10.1016/j.commatsci.2012.04.022
[9]	Chen S Y, Gong X G and Wei S 2007 Phys. Rev. Lett. 98 015502 doi: 10.1103/PhysRevLett.98.015502
[49]	Li Z P, Gao F M and Xu Z M 2012 Phys. Rev. B 85 144115 doi: 10.1103/PhysRevB.85.144115
[10]	Qu N R, Wang H C, Li Q, Li Z P and Gao F M 2019 Chin. Phys. Lett. 36 036201 doi: 10.1088/0256-307X/36/3/036201
[50]	Pan Z C, Sun H and Chen C F 2007 Phys. Rev. Lett. 98 135505 doi: 10.1103/PhysRevLett.98.135505
[11]	Hou L, Gao F M, Gou H Y, Wang Z B and Tian M 2008 Cryst. Growth & Des. 8 1972 doi: . Growth
[51]	Li Z P and Gao F M 2012 Phys. Chem. Chem. Phys. 14 869 doi: 10.1039/C1CP22914A
[12]	Zang C P and Sun H 2010 Phys. Rev. B 81 012106
[52]	Chen X Q, Niu H, Li D and Li Y 2011 Intermetallics 19 1275 doi: 10.1016/j.intermet.2011.03.026
[13]	Chen Z Q, Li C M, Wang J, Wang F and Wang Q 2013 Sci. Sin. 43 142
[53]	Chen X Q, Niu H, Franchini C, Li D Z and Li Y Y 2011 Phys. Rev. B 84 121405 doi: 10.1103/PhysRevB.84.121405
[14]	Wang D, Shi R and Gan L H 2017 Chem. Phys. Lett. 669 80 doi: 10.1016/j.cplett.2016.12.028
[54]	Siethoff H 2000 J. Appl. Phys. 87 3301 doi: 10.1063/1.372340
[15]	Tang M J, He D W, Wang W D, Wang H K, Xu C, Li F J and Guan J W 2012 Scr. Mater. 66 781 doi: 10.1016/j.scriptamat.2012.02.006
[55]	Phillips J C 1970 Rev. Mod. Phys. 42 317 doi: 10.1103/RevModPhys.42.317
[16]	Zhang Y, Sun H and Chen C F 2008 Phys. Rev. B 77 094120 doi: 10.1103/PhysRevB.77.094120
[17]	Li F, Man Y H, Li C M, Wang J P and Chen Z Q 2015 Comput. Mater. Sci. 102 327 doi: 10.1016/j.commatsci.2015.02.022
[18]	Chen S Y, Gong X G and Wei S H 2008 Phys. Rev. B 77 014113 doi: 10.1103/PhysRevB.77.014113
[19]	Kawaguchi, Wakukawa and Kawano 2001 Synth. Met. 125 259 doi: 10.1016/S0379-6779(01)00540-9
[20]	Luo X G, Guo X J, Liu Z Y, He J L, Yu D L, Tian Y J and Wang H T 2007 J. Appl. Phys. 101 083505 doi: 10.1063/1.2723866
[21]	Zhang X X, Wang Y C, Lv J, Zhu C Y, Li Q, Zhang M, Li Q and Ma Y M 2013 J. Chem. Phys. 138 114101 doi: 10.1063/1.4794424
[22]	Ullah S, Wang L, Li J X, Li R H and Chen X Q 2019 Chin. Phys. B 28 077105 doi: 10.1088/1674-1056/28/7/077105
[23]	Wang Y C, Lv J, Zhu L and Ma Y M 2010 Phys. Rev. B 82 094116 doi: 10.1103/PhysRevB.82.094116
[24]	Wang Y, Lv J, Zhu L and Ma Y 2012 Comput. Phys. Commun. 183 2063 doi: 10.1016/j.cpc.2012.05.008
[25]	Li Q, Ma Y M, Oganov A R, Wang H B, Wang H, Xu Y, Cui T, Mao H K and Zou G T 2009 Phys. Rev. Lett. 102 175506 doi: 10.1103/PhysRevLett.102.175506
[26]	Lv J, Wang Y C, Zhu L and Ma Y M 2011 Phys. Rev. Lett. 106 015503 doi: 10.1103/PhysRevLett.106.015503
[27]	Li Q, Zhou D, Zheng W T, Ma Y M and Chen C F 2013 Phys. Rev. Lett. 110 136403 doi: 10.1103/PhysRevLett.110.136403
[28]	Li Y, Hao J, Liu H Y, Lu S Y and Tse J S 2015 Phys. Rev. Lett. 115 105502 doi: 10.1103/PhysRevLett.115.105502
[29]	Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
[30]	Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[31]	Blöchl P E 1994 Phys. Rev. B 50 17953 doi: 10.1103/PhysRevB.50.17953
[32]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 doi: 10.1103/PhysRevLett.77.3865
[33]	Ding Y 2012 Physica B 407 2282 doi: 10.1016/j.physb.2012.03.015
[34]	Lazzeri M and Mauri F 2003 Phys. Rev. Lett. 90 036401 doi: 10.1103/PhysRevLett.90.036401
[35]	N Troullier J L M 1991 Phys. Rev. B 43 1993 doi: 10.1103/PhysRevB.43.1993
[36]	Roundy D, Krenn C R, Cohen M L and Morris J W Jr. 1999 Phys. Rev. Lett. 82 2713 doi: 10.1103/PhysRevLett.82.2713
[37]	Zhang Y, Sun H and Chen C F 2006 Phys. Rev. B 73 144115 doi: 10.1103/PhysRevB.73.144115
[38]	Zhang R F, Veprek S and Argon A S 2008 Phys. Rev. B 77 172103 doi: 10.1103/PhysRevB.77.172103
[39]	Chen X Q, Fu C L and Podloucky R 2008 Phys. Rev. B 77 064103 doi: 10.1103/PhysRevB.77.064103
[40]	Guo W F, Wang L S, Li Z P, Xia M R and Gao F M 2015 Chin. Phys. Lett. 32 096201 doi: 10.1088/0256-307X/32/9/096201
[41]	Gao F M, He J L, Wu E D, Liu S M, Yu D L, Li D C, Zhang S Y and Tian Y J 2003 Phys. Rev. Lett. 91 015502 doi: 10.1103/PhysRevLett.91.015502
[42]	Gao F M, Xu R and Liu K 2005 Phys. Rev. B 71 052103
[43]	Gao F M 2006 Phys. Rev. B 73 132104 doi: 10.1103/PhysRevB.73.132104
[44]	Gutiérrez G, Menéndez-Proupin E and Singh A K 2006 J. Appl. Phys. 99 103504 doi: 10.1063/1.2195421
[45]	Wu Z J, Zhao E J, Xiang H P, Hao X F, Liu X J and Meng J 2007 Phys. Rev. B 76 054115 doi: 10.1103/PhysRevB.76.054115
[46]	Pugh S F 1954 Philos. Mag. A 45 823 doi: 10.1080/14786440808520496
[47]	Yoo C S, Kim M, Lim J, Ryu Y J and Batyrev I G 2018 J. Phys. Chem. C 122 13054 doi: 10.1021/acs.jpcc.8b03415
[48]	Li Z P, Gao F M and Xu Z M 2012 Comput. Mater. Sci. 62 55 doi: 10.1016/j.commatsci.2012.04.022
[49]	Li Z P, Gao F M and Xu Z M 2012 Phys. Rev. B 85 144115 doi: 10.1103/PhysRevB.85.144115
[50]	Pan Z C, Sun H and Chen C F 2007 Phys. Rev. Lett. 98 135505 doi: 10.1103/PhysRevLett.98.135505
[51]	Li Z P and Gao F M 2012 Phys. Chem. Chem. Phys. 14 869 doi: 10.1039/C1CP22914A
[52]	Chen X Q, Niu H, Li D and Li Y 2011 Intermetallics 19 1275 doi: 10.1016/j.intermet.2011.03.026
[53]	Chen X Q, Niu H, Franchini C, Li D Z and Li Y Y 2011 Phys. Rev. B 84 121405 doi: 10.1103/PhysRevB.84.121405
[54]	Siethoff H 2000 J. Appl. Phys. 87 3301 doi: 10.1063/1.372340
[55]	Phillips J C 1970 Rev. Mod. Phys. 42 317 doi: 10.1103/RevModPhys.42.317

Surperhard monoclinic BC₆N allotropes: First-principles investigations

Surperhard monoclinic BC₆N allotropes: First-principles investigations

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