First principles study of post-boron carbide phases with icosahedra broken

doi:10.1088/1674-1056/aba097

中国物理B ›› 2020, Vol. 29 ›› Issue (10): 103102-.doi: 10.1088/1674-1056/aba097

Ming-Wei Chen(陈明伟)¹, Zhao Liang(梁钊)¹, Mei-Ling Liu(刘美玲)¹, Uppalapati Pramod Kumar¹, Chao Liu(刘超)¹^,†(), Tong-Xiang Liang(梁彤祥)¹^,‡()

收稿日期:2020-03-18 修回日期:2020-06-11 接受日期:2020-06-29 出版日期:2020-10-05 发布日期:2020-10-05
通讯作者: Chao Liu(刘超), Tong-Xiang Liang(梁彤祥)

First principles study of post-boron carbide phases with icosahedra broken

Ming-Wei Chen(陈明伟), Zhao Liang(梁钊), Mei-Ling Liu(刘美玲), Uppalapati Pramod Kumar, Chao Liu(刘超)†, and Tong-Xiang Liang(梁彤祥)‡

¹ Faculty of Materials Metallurgy and Chemistry, Jiangxi University of Science and Technology, Ganzhou 341000, China

Received:2020-03-18 Revised:2020-06-11 Accepted:2020-06-29 Online:2020-10-05 Published:2020-10-05
Contact: ^†Corresponding author. E-mail: liuchao198967@126.com ^‡Corresponding author. E-mail: liang_tx@126.com
About author:
†Corresponding author. E-mail: liuchao198967@126.com
‡Corresponding author. E-mail: liang_tx@126.com
* Project supported by the National Natural Science Foundation of China (Grant Nos. 51871114 and 12064013), the Natural Science Foundation of Jiangxi Province, China (Grant No. 20202BAB214010), the Research Foundation of the Education Department of Jiangxi Province, China (Grant Nos. GJJ180433 and GJJ180477), the Open Funds of the State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, China (Grant No. 201906), the Ganzhou Science and Technology Innovation Project, China (Grant No. 201960), and the Jiangxi University of Science and Technology Scientific Research Starting Foundation, China (Grant No. jxxjbs17053).

摘要/Abstract

Abstract:

Boron carbide (B₄C) is a rhombic structure composed of icosahedra and atomic chains, which has an important application in armored materials. The application of B₄C under super high pressure without failure is a hot spot of research. Previous studies have unmasked the essential cause of B₄C failure, i.e., its structure will change subjected to impact, especially under the non-hydrostatic pressure and shear stress. However, the change of structure has not been clearly understood nor accurately determined. Here in this paper, we propose several B₄C polymorphs including B₄C high pressure phases with non-icosahedra, which are denoted as post-B₄C and their structures are formed due to icosahedra broken and may be obtained through high pressure and high temperature (HPHT). The research of their physical properties indicates that these B₄C polymorphs have outstanding mechanical and electrical properties. For instance, aP10, mC10, mP20, and oP10-B₄C are conductive superhard materials. We hope that our research will enrich the cognition of high pressure structural deformation of B₄C and broaden the application scope of B₄C.

Key words: boron carbide, structural transformation, icosahedra broken, physical properties, first principles

中图分类号:

31.15.E-

61.50.Ks (Crystallographic aspects of phase transformations; pressure effects) 71.20.-b (Electron density of states and band structure of crystalline solids) 91.60.Gf (High-pressure behavior)

Ming-Wei Chen(陈明伟), Zhao Liang(梁钊), Mei-Ling Liu(刘美玲), Uppalapati Pramod Kumar, Chao Liu(刘超), Tong-Xiang Liang(梁彤祥). [J]. 中国物理B, 2020, 29(10): 103102-.

Ming-Wei Chen(陈明伟), Zhao Liang(梁钊), Mei-Ling Liu(刘美玲), Uppalapati Pramod Kumar, Chao Liu(刘超)†, and Tong-Xiang Liang(梁彤祥)‡. First principles study of post-boron carbide phases with icosahedra broken[J]. Chin. Phys. B, 2020, 29(10): 103102-.

图/表 8

参考文献 59

[1]	Domnich V, Reynaud S, Haber R A, Chhowalla M 2011 J. Am. Ceram. Soc. 94 3605 DOI: 10.1111/jace.2011.94.issue-11
[2]	Liu M L, Liu C, Kumar U P, Chen M W 2020 Mater. Res. Exp. 7 015904
[3]	Vargas-Gonzalez L, Speyer R F, Campbell J 2010 Int. J. Appl. Ceram. Tec. 7 643 DOI: 10.1111/ijac.2010.7.issue-5
[4]	Wang C C, Song L L 2019 Chin. Phys. B 28 066201 DOI: 10.1088/1674-1056/28/6/066201
[5]	Moshtaghioun B M, Cumbrera-Hernández F L, Gómez-García D, Bernardi-Martín S, Domínguez-Rodríguez A, Monshi A, Abbasi M H 2013 J. Eur. Ceram. Soc. 33 361 DOI: 10.1016/j.jeurceramsoc.2012.08.028
[6]	Johnson G R, Holmquist T J 1999 J. Appl. Phys. 85 8060 DOI: 10.1063/1.370643
[7]	Zorzi J E, Perottoni C A, Jornada J A H 2005 Mater. Lett. 59 2932 DOI: 10.1016/j.matlet.2005.04.047
[8]	Chen M W, McCauley J W, Hemker K J 2003 Science 299 1563 DOI: 10.1126/science.1080819
[9]	Shen Y, Li G, An Q 2019 Scripta Mater. 162 306 DOI: 10.1016/j.scriptamat.2018.11.035
[10]	Orphal D L, Franzen R R, Charters A C, Menna T L, Piekutowski A J 1997 Int. J. Impact Eng. 19 15 DOI: 10.1016/S0734-743X(96)00004-8
[11]	Awasthi A P, Subhash G 2019 J. Appl. Phys. 125 215901 DOI: 10.1063/1.5091795
[12]	Yang X K, Coleman S P, Lasalvia J C, Goddard W A, An Q 2018 ACS Appl. Mater. Inter. 10 5072 DOI: 10.1021/acsami.7b16782
[13]	Vogler T, Reinhart W, Chhabildas L 2004 J. Appl. Phys. 95 4173 DOI: 10.1063/1.1686902
[14]	Zhang Y, Mashimo T, Uemura Y, Uchino M, Kodama M, Shibata K, Fukuoka K, Kikuchi M, Kobayashi T, Sekine T 2006 J. Appl. Phys. 100 113536 DOI: 10.1063/1.2399334
[15]	Fanchini G, McCauley J W, Chhowalla M 2006 Phys. Rev. Lett. 97 035502 DOI: 10.1103/PhysRevLett.97.035502
[16]	Mashimo T, Uchino M 1997 J. Appl. Phys. 81 7064 DOI: 10.1063/1.365229
[17]	Zhao S T, Kad B, Remington B A, LaSalvia J C, Wehrenberg C E, Behler K D, Meyers M A 2016 Proc. Natl. Acad. Sci. USA 113 12088 DOI: 10.1073/pnas.1604613113
[18]	Fujii T, Mori Y, Hyodo H, Kimura K 2010 J. Phys. Conf. Ser. 215 012011 DOI: 10.1088/1742-6596/215/1/012011
[19]	Guo J J, Zhang L, Fujita T, Goto T, Chen M W 2010 Phys. Rev. B 81 060102 DOI: 10.1103/PhysRevB.81.060102
[20]	Dera P, Manghnani M H, Hushur A, Hu Y, Tkachev S 2014 J. Solid State Chem. 215 85 DOI: 10.1016/j.jssc.2014.03.018
[21]	Kumar R S, Dandekar D, Leithe-Jasper A, Tanaka T, Xiao Y, Chow P, Nicol M F, Cornelius A L 2010 Diam. Relat. Mater. 19 530 DOI: 10.1016/j.diamond.2010.01.009
[22]	Yan X Q, Tang Z, Zhang L, Guo J J, Jin C Q, Zhang Y, Goto T, McCauley J, Chen M W 2009 Phys. Rev. Lett. 102 075505 DOI: 10.1103/PhysRevLett.102.075505
[23]	Domnich V, Gogotsi Y, Trenary M, Tanaka T 2002 Appl. Phys. Lett. 81 3783 DOI: 10.1063/1.1521580
[24]	Ge D, Domnich V, Juliano T, Stach E, Gogotsi Y 2004 Acta Mater. 52 3921 DOI: 10.1016/j.actamat.2004.05.007
[25]	Yan X Q, Li W J, Goto T, Chen M W 2006 Appl. Phys. Lett. 88 131905 DOI: 10.1063/1.2189826
[26]	Ghosh D, Subhash G, Lee C H, Yap Y K 2007 Appl. Phys. Lett. 91 061910 DOI: 10.1063/1.2768316
[27]	Lazzari R, Vast N, Besson J, Baroni S, Dal Corso A 1999 Phys. Rev. Lett. 83 3230 DOI: 10.1103/PhysRevLett.83.3230
[28]	Reddy K M, Liu P, Hirata A, Fujita T, Chen M W 2013 Nat. Commun. 4 2483 DOI: 10.1038/ncomms3483
[29]	Xie K Y, An Q, Sato T, Breen A J, Ringer S P, Goddard W A, Cairney J M, Hemker K J 2016 Proc. Natl. Acad. Sci. USA 113 12012 DOI: 10.1073/pnas.1607980113
[30]	An Q, Goddard W A, Cheng T 2014 Phys. Rev. Lett. 113 095501 DOI: 10.1103/PhysRevLett.113.095501
[31]	Li J, Xu S, Zhang J Y, Liu L S, Liu Q W, She W C, Fu Z Y 2017 Chin. Phys. B 26 047101 DOI: 10.1088/1674-1056/26/4/047101
[32]	Aryal S, Rulis P, Ching W Y 2011 Phys. Rev. B 84 184112 DOI: 10.1103/PhysRevB.84.184112
[33]	An Q, Goddard W A 2015 Phys. Rev. Lett. 115 105501 DOI: 10.1103/PhysRevLett.115.105501
[34]	Korotaev P, Pokatashkin P, Yanilkin A 2015 Modell. Simul. Mater. Sci. Eng. 24 015004 DOI: 10.1088/0965-0393/24/1/015004
[35]	Korotaev P, Pokatashkin P, Yanilkin A 2016 Comput. Mater. Sci. 121 106 DOI: 10.1016/j.commatsci.2016.04.041
[36]	Xinxin Z, Yu Z, Miao Z, Hanyu L, Yansun Y, Taimin C, Hui C 2017 J. Phys.: Condens. Matter 29 455401 DOI: 10.1088/1361-648X/aa8a08
[37]	Wang Y C, Lv J A, Zhu L, Ma Y M 2010 Phys. Rev. B 82 094116 DOI: 10.1103/PhysRevB.82.094116
[38]	Zhao Z S, Tian F, Dong X, Li Q, Wang Q Q, Wang H, Zhong X, Xu B, Yu D L, He J L, Wang H T, Ma Y M, Tian Y J 2012 J. Am. Chem. Soc. 134 12362 DOI: 10.1021/ja304380p
[39]	Zhang S S, He J L, Zhao Z S, Yu D L, Tian Y J 2019 Chin. Phys. B 28 106104 DOI: 10.1088/1674-1056/ab4179
[40]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K, Payne M C 2005 Z. Kristallogr. 220 567
[41]	Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X, Burke K 2008 Phys. Rev. Lett. 100 136406 DOI: 10.1103/PhysRevLett.100.136406
[42]	Krukau A V, Vydrov O A, Izmaylov A F, Scuseria G E 2006 J. Chem. Phys. 125 224106 DOI: 10.1063/1.2404663
[43]	Adenwalla S, Welsch P, Harken A, Brand J, Sezer A, Robertson B W 2001 Appl. Phys. Lett. 79 4357 DOI: 10.1063/1.1426257
[44]	Vast N, Lazzari R, Besson J, Baroni S, Dal Corso A 2000 Comput. Mater. Sci. 17 127 DOI: 10.1016/S0927-0256(00)00009-4
[45]	Vast N, Sjakste J, Betranhandy E 2009 J. Phys. Conf. Ser. 176 012002 DOI: 10.1088/1742-6596/176/1/012002
[46]	Fujimori M, Nakata T, Nakayama T, Nishibori E, Kimura K, Takata M, Sakata M 1999 Phys. Rev. Lett. 82 4452 DOI: 10.1103/PhysRevLett.82.4452
[47]	Mouhat F, Coudert F 2014 Phys. Rev. B 90 224104 DOI: 10.1103/PhysRevB.90.224104
[48]	Oganov A R, Chen J, Gatti C, Ma Y, Ma Y, Glass C W, Liu Z, Yu T, Kurakevych O O, Solozhenko V L 2009 Nature 457 863 DOI: 10.1038/nature07736
[49]	Zarechnaya E Y, Dubrovinsky L, Dubrovinskaia N, Miyajima N, Filinchuk Y, Chernyshov D, Dmitriev V 2008 Sci. Tech. Ad. Mater. 9 044209
[50]	Haussermann U, Simak S I, Ahuja R, Johansson B 2003 Phys. Rev. Lett. 90 065701 DOI: 10.1103/PhysRevLett.90.065701
[51]	Solozhenko V L, Kurakevych O O, Andrault D, Le Godec Y, Mezouar M 2009 Phys. Rev. Lett. 102 015506 DOI: 10.1103/PhysRevLett.102.015506
[52]	Mannix A J, Zhou X-F, Kiraly B, Wood J D, Alducin D, Myers B D, Liu X, Fisher B L, Santiago U, Guest J R 2015 Science 350 1513 DOI: 10.1126/science.aad1080
[53]	Wu Z, Zhao E, Xiang H, Hao X, Liu X, Meng J 2007 Phys. Rev. B 76 054115 DOI: 10.1103/PhysRevB.76.054115
[54]	Chen X Q, Niu H Y, Li D Z, Li Y Y 2011 Intermetallics 19 1275 DOI: 10.1016/j.intermet.2011.03.026
[55]	Tian Y J, Xu B, Zhao Z S 2012 Int. J. Refract. Met. H. 33 93 DOI: 10.1016/j.ijrmhm.2012.02.021
[56]	Xiao H, Tahir-Kheli J, Goddard W A 2011 J. Phys. Chem. Lett. 2 212 DOI: 10.1021/jz101565j
[57]	Garza A J, Scuseria G E 2016 J. Phys. Chem. Lett. 7 4165 DOI: 10.1021/acs.jpclett.6b01807
[58]	Ektarawong A, Simak S, Hultman L, Birch J, Alling B 2014 Phys. Rev. B 90 024204 DOI: 10.1103/PhysRevB.90.024204
[59]	Dias R P, Silvera I F 2017 Science 355 715 DOI: 10.1126/science.aal1579

	B	G	E	ν	H_v
po	239.44	196.75	463.34	0.177	30.97
aP10	215.39	225.17	500.95	0.112	44.80
mC10	275.33	271.75	613.43	0.129	47.94
mP2	278.80	250.26	577.87	0.155	40.60
oP1	261.14	252.88	573.52	0.134	44.59
tP15	215.21	214.36	482.79	0.126	40.95
hP20	290.18	102.36	274.78	0.342	7.45
cP20	230.97	147.31	364.46	0.237	18.92
cP30	284.03	109.17	290.32	0.330	8.60

	B	G	E	ν	H_v
aP10	704.36	361.12	925.24	0.281	27.84
mC10	728.72	456.61	1133.15	0.241	41.30
mP20	713.44	402.81	1017.02	0.262	33.57
oP10	723.43	399.79	1012.80	0.267	32.59
tP15	720.76	370.91	949.81	0.280	28.50
rH15	736.85	534.69	1291.65	0.208	54.57

First principles study of post-boron carbide phases with icosahedra broken

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