Theoretical design of diamondlike superhard structures at high pressure

doi:10.1088/1674-1056/25/7/076103

摘要/Abstract

摘要：

Diamond, as the hardest known material, has been widely used in industrial applications as abrasives, coatings, and cutting and polishing tools, but it is restricted by several shortcomings, e.g., its low thermal and chemical stability. Considerable efforts have been devoted to designing or synthesizing the diamond-like B-C-N-O compounds, which exhibit excellent mechanical property. In this paper, we review the recent theoretical design of diamond-like superhard structures at high pressure. In particular, the recently designed high symmetric phase of low-energy cubic BC₃ meets the experimental observation, and clarifies the actual existence of cubic symmetric phase for the compounds formed by B-C-N-O system, besides the classical example of cubic boron nitride.

关键词: crystal structures, high pressure, superhard materials

Abstract:

Key words: crystal structures, high pressure, superhard materials

中图分类号: (Structure of bulk crystals)

61.50.-f

62.20.-x (Mechanical properties of solids) 71.20.-b (Electron density of states and band structure of crystalline solids) 61.50.Ks (Crystallographic aspects of phase transformations; pressure effects)

李全, 郑伟涛. Theoretical design of diamondlike superhard structures at high pressure[J]. 中国物理B, 2016, 25(7): 76103-076103.

Quan Li(李全), Wei-Tao Zheng(郑伟涛). Theoretical design of diamondlike superhard structures at high pressure[J]. Chin. Phys. B, 2016, 25(7): 76103-076103.

参考文献 106

[1]	Brazhkin V, Dubrovinskaia N, Nicol M, Novikov N, Riedel R, Solozhenko V and Zhao Y 2004 Nat. Mater. 3 576
[2]	Tian Y, Xu B and Zhao Z 2012 Int. J. Refract. Met. Hard Mater. 33 93
[3]	Kurakevych O O 2009 J. Superhard Mater. 31 139
[4]	Xu B and Tian Y 2015 Sci. China Math. 58 132
[5]	Wentorf Jr R H 1957 J. Chem. Phys. 26 956
[6]	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
[7]	Kaner R B, Gilman J J and Tolbert S H 2005 Science 308 1268
[8]	Knittle E, Kaner R B, Jeanloz R and Cohen M L 1995 Phys. Rev. B 51 12149
[9]	Solozhenko V L, Andrault D, Fiquet G, Mezouar M and Rubie D C 2001 Appl. Phys. Lett. 78 1385
[10]	Komatsu T, Nomura M, Kakudate Y and Fujiwara S 1996 J. Mater. Chem. 6 1799
[11]	Nakano S, Akaishi M, Sasaki T and Yamaoka S 1994 Chem. Mater. 6 2246
[12]	He J L, Tian Y J, Yu D L, Wang T S, Liu S M, Guo L C, Li D C, Jia X P, Chen L X and Zou G T 2001 Chem. Phys. Lett. 340 431
[13]	Solozhenko V L, Kurakevych O O, Andrault D, Le Godec Y and Mezouar M 2009 Phys. Rev. Lett. 102 015506
[14]	Hubert H, Garvie L A J, Devouard B, Buseck P R, Petuskey W T and McMillan P F 1998 Chem. Mater 10 1530
[15]	Oganov A R, Chen J H, Gatti C, Ma Y Z, Ma Y M, Glass C W, Liu Z X, Yu T, Kurakevych O O and Solozhenko V L 2009 Nature 457 863
[16]	Solozhenko V L, Kurakevych O O and Oganov A R 2008 J. Superhard Mater. 30 428
[17]	Godec Y L, Kurakevych O O, Munsch P, Garbarino G and Solozhenko V L 2009 Solid State Commun. 149 1356
[18]	Bullett D W 1982 J. Phys. C: Solid State Phys. 15 415
[19]	Kurakevych O O and Solozhenko V L 2007 Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 63 i80
[20]	Li Q, Wang H and Ma Y M 2010 J. Superhard Mater. 32 192
[21]	Zinin P V, Ming L C, Ishii H A, Jia R, Acosta T and Hellebrand E 2012 J. Appl. Phys. 111 114905
[22]	Li Q, Liu H, Zhou D, Zheng W T, Wu Z and Ma Y 2012 Phys. Chem. Chem. Phys. 14 13081
[23]	Zhang M, Liu H, Du Y, Zhang X, Wang Y and Li Q 2013 PCCP 15 14120
[24]	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
[25]	Xia Y, Li Q and Ma Y 2010 Comput. Mater. Sci. 49 S76
[26]	Crowhurst J C, Goncharov A F, Sadigh B, Evans C L, Morrall P G, Ferreira J L and Nelson A J 2006 Science 311 1275
[27]	Gregoryanz E, Sanloup C, Somayazulu M, Badro J, Fiquet G, Mao H and Hemley R J 2004 Nat. Mater. 3 294
[28]	Crowhurst J C, Goncharov A, Sadigh B, Zaug J, Aberg D, Meng Y and Prakapenka V B 2008 J. Mater. Res. 23 1
[29]	Young A F, Sanloup C, Gregoryanz E, Scandolo S, Hemley R J and Mao H 2006 Phys. Rev. Lett. 96 155501
[30]	Jiang C, Lin Z and Zhao Y 2009 Phys. Rev. Lett. 103 185501
[31]	Ono S, Kikegawa T and Ohishi Y 2005 Solid State Commun. 133 55
[32]	Tolbert S H, Cumberland R W, Clark S M, Gilman J J, Weinberger M B and Kaner R B 2005 J. Am. Chem. Soc. 127 7264
[33]	Gu Q, Krauss F and Steurer W 2008 Adv. Mater. 20 3620
[34]	Chung H Y, Weinberger M B, Levine J B, Kavner A, Yang J M, Tolbert S H and Kaner R B 2007 Science 316 436
[35]	Qin J Q, He D W, Wang J H, Fang L M, Lei L, Li Y J, Hu J, Kou Z L and Bi Y 2008 Adv. Mater. 20 4780
[36]	Dubrovinskaia N, Dubrovinsky L and Solozhenko V L 2007 Science 318 1550c
[37]	Chung H Y, Yanga J M, Tolbert S H and Kanerb R B 2008 J. Mater. Res. 23 1797
[38]	Wang M, Li Y, Cui T, Ma Y and Zou G 2008 Appl. Phys. Lett. 93 101905
[39]	Knappschneider A, Litterscheid C, George N C, Brgoch J, Wagner N, Beck J, Kurzman J A, Seshadri R and Albert B 2014 Angew. Chem. Int. Ed. 53 1684
[40]	Zhang X, Qin J, Xue Y, Zhang S, Jing Q, Ma M and Liu R 2013 Phys. Status Solidi-R 7 1022
[41]	Gou H, Dubrovinskaia N, Bykova E, Tsirlin A A, Kasinathan D, Schnelle W, Richter A, Merlini M, Hanfland M and Abakumov A M 2013 Phys. Rev. Lett. 111 157002
[42]	Xie M, Mohammadi R, Mao Z, Armentrout M M, Kavner A, Kaner R B and Tolbert S H 2012 Phys. Rev. B 85 064118
[43]	Niu H, Wang J, Chen X Q, Li D, Li Y, Lazar P, Podloucky R and Kolmogorov A N 2012 Phys. Rev. B 85 144116
[44]	Wu H, Sun H and Chen C 2014 Appl. Phys. Lett. 105 211901
[45]	Chen X Q, Fu C L, Krčmar M and Painter G S 2008 Phys. Rev. Lett. 100 196403
[46]	Li Q, Zhou D, Zheng W, Ma Y and Chen C 2013 Phys. Rev. Lett. 110 136403
[47]	Wang H, Li Q, Li Y E, Xu Y, Cui T, Oganov A R and Ma Y M 2009 Phys. Rev. B 79 132109
[48]	Wang H, Li Q, Wang H, Liu H, Cui T and Ma Y 2010 The Journal of Physical Chemistry C 114 8609
[49]	Endo T, Sato T and Shimada M 1987 J. Mater. Sci. Lett. 6 683
[50]	Grumbach M P, Sankey O F and McMillan P F 1995 Phys. Rev. B 52 15807
[51]	Oganov A R and Glass C W 2006 J. Chem. Phys. 124 244704
[52]	Glass C W, Oganov A R and Hansen N 2006 Comput. Phys. Commun. 175 713
[53]	Oganov A R, Glass C W and Ono S 2006 Earth Planet. Sci. Lett. 241 95
[54]	Li Q, Chen W, Xia Y, Liu Y, Wang H, Wang H and Ma Y 2011 Diamond Relat. Mater. 20 501
[55]	Li Y, Li Q and Ma Y 2011 EPL 95 66006
[56]	Li Q, Wang M, Oganov A R, Cui T, Ma Y and Zou G 2009 J. Appl. Phys. 105 053514
[57]	Zhang X, Wang Y, Lv J, Zhu C, Li Q, Zhang M, Li Q and Ma Y 2013 J. Chem. Phys. 138 114101
[58]	Garvie L A J, Hubert H, Petuskey W T, McMillan P F and Buseck P R 1997 J. Solid State Chem. 133 365
[59]	Bolotina N B, Dyuzheva T I and Bendeliani N A 2001 Crystallography Rep. 46 734
[60]	Wang Y, Lv J, Zhu L and Ma Y 2012 Comput. Phys. Commun. 183 2063
[61]	Wang Y, Lv J, Zhu L and Ma Y 2010 Phys. Rev. B 82 094116
[62]	Lv J, Wang Y, Zhu L and Ma Y 2011 Phys. Rev. Lett. 106 015503
[63]	He J L, Guo L C, Wu E, Luo X G and Tian Y J 2004 J. Phys.: Conden. Matter 16 8131
[64]	Li Q, Zhou D, Wang H, Chen W, Wu B, Wu Z and Zheng W 2012 Solid State Commun. 152 71
[65]	Sun H, Jhi S H, Roundy D, Cohen M L and Louie S G 2001 Phys. Rev. B 64 094108
[66]	Pan Z, Sun H and Chen C 2005 J. Phys.: Condens. Matter 17 3211
[67]	Zhang R Q, Chan K S, Cheung H F and Lee S T 1999 Appl. Phys. Lett. 75 2259
[68]	Mattesini M and Matar S F 2001 Int. J. Inorg. Mater. 3 943
[69]	Kim E, Pang T, Utsumi W, Solozhenko V L and Zhao Y 2007 Phys. Rev. B 75 184115
[70]	Sun J, Zhou X F, Qian G R, Chen J, Fan Y X, Wang H T, Guo X J, He J L, Liu Z Y and Tian Y J 2006 Appl. Phys. Lett. 89 151911
[71]	Luo X, Guo X, Xu B, Wu Q, Hu Q, Liu Z, He J, Yu D, Tian Y and Wang H T 2007 Phys. Rev. B 76 094103
[72]	Zhou X F, Sun J, Fan Y X, Chen J, Wang H T, Guo X, He J and Tian Y 2007 Phys. Rev. B 76 100101
[73]	Luo X, Guo X, Liu Z, He J, Yu D, Xu B, Tian Y and Wang H T 2007 Phys. Rev. B 76 092107
[74]	Chen S Y, Gong X G and Wei S H 2007 Phys. Rev. Lett. 98 015502
[75]	Chen S, Gong X G and Wei S H 2008 Phys. Rev. B 77 014113
[76]	Chen C F and Sun H 2007 Phys. Rev. Lett. 99 159601
[77]	Chen S, Gong X G and Wei S H 2007 Phys. Rev. Lett. 99 159602
[78]	Luo X, Guo X, Xu B, Wu Q, Hu Q, Liu Z, He J, Yu D, Tian Y and Wang H T 2007 Phys. Rev. B 76 94103
[79]	Luo X, Guo X, Liu Z, He J, Yu D, Xu B, Tian Y and Wang H T 2007 Phys. Rev. B 76 92107
[80]	Li Q, Wang J, Zhang M, Li Q and Ma Y 2015 RSC Adv. 5 35882
[81]	Dubitskiy G A, Blank V D, Buga S G, Semenova E E, Kulbachinskii V A, Krechetov A V and Kytin V G 2005 JETP Lett. 81 260
[82]	Ekimov E A, Sidorov V A, Bauer E D, Mel'nik N N, Curro N J, Thompson J D and Stishov S M 2004 Nature 428 542
[83]	Crespi V H 2003 Nat. Mater. 2 650
[84]	Blase X, Bustarret E, Chapelier C, Klein T and Marcenat C 2009 Nat. Mater. 8 375
[85]	Matar S F and Mattesini M 2001 Acad. Sci. Paris 4 255
[86]	Liu H, Li Q, Zhu L and Ma Y 2010 Phys. Lett. A 375 771
[87]	Mikhaylushkin A S, Zhang X and Zunger A 2013 Phys. Rev. B 87 094103
[88]	Liu H, Li Q, Zhu L and Ma Y 2011 Solid State Commun. 151 716
[89]	Gildenblat G S, Grot S A and Badzian A 1991 Proc. IEEE 79 647
[90]	Jones L E and Thrower P A 1991 Carbon 29 251
[91]	Ma Y, Tse J S, Cui T, Klug D D, Zhang L, Xie Y, Niu Y and Zou G 2005 Phys. Rev. B 72 014306
[92]	Lee K W and Pickett W E 2004 Phys. Rev. Lett. 93 237003
[93]	Takano Y, Takenouchi T, Ishii S, Ueda S, Okutsu T, Sakaguchi I, Umezawa H, Kawarada H and Tachiki M 2007 Diamond Relat. Mater. 16 911
[94]	Calandra M and Mauri F 2008 Phys. Rev. Lett. 101 016401
[95]	Liang Y, Zhang W, Zhao J and Chen L 2009 Phys. Rev. B 80 113401
[96]	Lazar P and Podloucky R 2009 Appl. Phys. Lett. 94 251904
[97]	Moussa J E and Cohen M L 2008 Phys. Rev. B 77 064518
[98]	Li Q, Wang H, Tian Y, Xia Y, Cui T, He J, Ma Y and Zou G 2010 J. Appl. Phys. 108 023507
[99]	Gao F, He J, Wu E, Liu S, Yu D, Li D, Zhang S and Tian Y 2003 Phys. Rev. Lett. 91 015502
[100]	He J, Wu E, Wang H, Liu R and Tian Y 2005 Phys. Rev. Lett. 94 015504
[101]	Liu Z, He J, Yang J, Guo X, Sun H, Wang H T, Wu E and Tian Y 2006 Phys. Rev. B 73 172101
[102]	Zhang M, Liu H, Li Q, Gao B, Wang Y, Li H, Chen C and Ma Y 2015 Phys. Rev. Lett. 114 015502
[103]	Zunger A, Wei S H, Ferreira L G and Bernard J E 1990 Phys. Rev. Lett. 65 353
[104]	Zhang Y, Sun H and Chen C F 2004 Phys. Rev. Lett. 93 195504
[105]	Krenn C R, Roundy D, Cohen M L, Chrzan D C and Morris Jr J W 2002 Phys. Rev. B 65 134111
[106]	Li J, van Vliet K J, Zhu T, Yip S and Suresh S 2002 Nature 418 307