The ground-state structure and physical properties of RuC: first-principles calculations

doi:10.1088/1674-1056/21/7/076103

Abstract We have extensively explored the ground-state structure of RuC using the particle swarm optimization algorithm for crystal structural prediction. A hexagonal R-3m structure has been proposed as the best candidate, which is energetically more favorable than the previously proposed zinc blend structure. The R-3m-RuC possesses alternative stacking of double hexagonal close-packed Ru atom layers and C atom layers, and it is dynamically stable evidenced by the calculation of phonon dispersion. The calculated large bulk modulus, shear modulus, and elastic constant C₄₄ reveal that it is an ultra-incompressible and hard material. The evidence of strong covalent bonding of Ru--C, which plays an important role to form a hard material, is manifested by the partial densities of states analysis.

Keywords: transition metal carbides structure prediction ultra-incompressible material

Received: 19 October 2011
Revised: 21 March 2012
Accepted manuscript online:

PACS:	61.66.Fn	(Inorganic compounds)
	61.50.Ah	(Theory of crystal structure, crystal symmetry; calculations and modeling)
	62.20.de	(Elastic moduli)

Fund: Project supported by Baoji University of Arts and Sciences Key Research, China (Grant Nos. ZK1032, ZK11060, ZK11061 and ZK11146) and the Phytochemistry Key Laboratory of Shaanxi Province, China (Grant No. 11JS008).

Corresponding Authors: Zhang Mei-Guang, Wang Hui
E-mail: zhmgbj@126.com;huiwang@jlu.edu.cn

Cite this article:

Zhang Mei-Guang(张美光), Yan Hai-Yan(闫海燕), Zhang Gang-Tai(张刚台), and Wang Hui(王晖) The ground-state structure and physical properties of RuC: first-principles calculations 2012 Chin. Phys. B 21 076103

[1]	Kaner R B, Gilman J J and Tolbert S H 2005 Science 308 1268
[2]	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
[3]	Holleck H and Vac J 1986 Sci. Technol. A 4 2661
[4]	Yang T X, Cheng Q, Xu H B and Wang Y X 2010 Acta Phys. Sin. 59 4919 (in Chinese)
[5]	Li D H, Zhu X L, Su W J and Cheng X L 2010 Acta Phys. Sin. 59 2004 (in Chinese)
[6]	Toth L E 1974 Transition Metal Carbides and Nitrides (New York: Academic) p. 8
[7]	Oyama S T 1996 The Chemistry of Transition Metal Carbides and Nitrides (London: Black Academic and Professional) p. 28
[8]	Sinha S K and Harmon B N 1975 Phys. Rev. Lett. 35 1515
[9]	Dubrovinskaya N A, Dubrovinsky L S, Saxena S K, Ahuja R and Johansson B 1999 J. Alloys Compd. 289 24
[10]	Nartowski A M, Parkin I P, MacKenzie M, Craven A J and MacLeod I 1999 J. Mater. Chem. 9 1275
[11]	Du X P and Wang Y X 2010 J. Appl. Phys. 107 053506
[12]	Meloni G, Thomson L M and Gingerich K A 2011 J. Chem. Phys. 115 4496
[13]	Li X, Du X P and Wang Y X 2011 J. Phys. Chem. C 115 6948
[14]	Grossman J C, Mizel A, Cote M, Cohen M I and Louie S G 1999 Phys. Rev. B 60 6343
[15]	Abidri B, Rabah M, Rached D, Baltache H, Rached H, Merzoug I and Djili S 2010 J. Phys. Chem. Solids 71 1870
[16]	Ono S, Kikegawa T and Ohishi Y 2005 Solid State Commun. 133 55
[17]	Chen Z W, Gu M X, Sun C Q, Zhang X Y and Liu R P 2007 Appl. Phys. Lett. 91 1077
[18]	Kempter C P and Nadler M R 1960 J. Chem. Phys. 33 1580
[19]	Kempter C P 1964 J. Chem. Phys. 41 1515
[20]	Sanjay Kumar N R, Chandra Shekar N V, Subramanian N, Sekar M and Sahu P C 2008 Proceedings of the 53rd DAE Solid State Physics Symposium, December 16--20, 2008 Mumbai, India
[21]	Zhao Z S, Wang M, Cui L, He J L, Yu D L and Tian Y J 2010 J. Phys. Chem. C 114 9961
[22]	Wang Y C, Lv J, Zhu L and Ma Y M 2010 Phys. Rev. B 82 094116
[23]	Lv J, Wang Y C, Zhu L and Ma Y M 2011 Phys. Rev. Lett. 106 015503
[24]	Zhu L, Wang H, Wang Y C, Lv J, Ma Y M, Cui Q L, Ma Y M and Zou G T 2011 Phys. Rev. Lett. 106 145501
[25]	Wang Y C, Liu H Y, Lv J, Zhu L, Wang H and Ma Y Y 2011 Nature Commun. 2 563
[26]	Zhu L, Wang Z W, Wang Y C, Zou G T, Mao H K and Ma Y Y 2012 Proc. Natl. Acad. Sci. USA 109 751
[27]	Gao G Y, Wang H, Bergara A, Li Y W, Liu G T and Ma Y Y 2011 Phys. Rev. B 84 064118
[28]	Ma Y M, Wang Y C, Lv J and Zhu L http://nlshm-lab.jlu.edu.cn/～ calypso.html}
[29]	Kohn W and Sham L J 1965 Phys. Rev. A 140 1133
[30]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[31]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[32]	Blöchl P E 1994 Phys. Rev. B 50 17953
[33]	Pack J D and Monkhorst H J 1977 Phys. Rev. B 16 1748
[34]	Togo A, Oba F and Tanaka I 2008 Phys. Rev. B 78 134106
[35]	Hill R 1952 Proc. Phys. Soc. London Sect. A 65 350
[36]	Birch F1947 Phys. Rev. 71 809
[37]	Zhao Z S, Cui L, Wang L M, Xu B, Liu Z Y, Yu D L, He J L, Zhou X F, Wang H T and Tian Y J 2010 Cryst. Growth Des. 10 5024
[38]	Xu X W, Hu L, Yu X, Lu Z M, Fan Y, Li Y X and Tang C C 2011 Chin. Phys. B 20 126201
[39]	Fan K M, Yang L, Peng S M, Long X G, Wu Z C and Zu X T 2011 Acta Phys. Sin. 60 076201 (in Chinese)
[40]	Li X F, Liu Z L, Peng W M and Zhao A K 2011 Acta Phys. Sin. 60 076501 (in Chinese)
[41]	Born M 1940 Proc. Cambridge Philos. Soc. 36 160
[42]	Jhi S H, Ihm J, Louie S G and Cohen M L 1999 Nature 399 123
[43]	Jiang X, Zhao J J and Jiang X 2011 Comp. Mater. Sci. 50 2287
[44]	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
[45]	Ravindran P, Fast L, Korzhavyi P A, Johansson B, Wills J and Eriksson O 1998 J. Appl. Phys. 84 4891
[46]	Anderson O L 1963 J. Phys. Chem. Solids 24 909

[1]	RNAGCN: RNA tertiary structure assessment with a graph convolutional network Chengwei Deng(邓成伟), Yunxin Tang(唐蕴芯), Jian Zhang(张建), Wenfei Li(李文飞), Jun Wang(王骏), and Wei Wang(王炜). Chin. Phys. B, 2022, 31(11): 118702.
[2]	Pressure-induced phase transition in transition metal trifluorides Peng Liu(刘鹏), Meiling Xu(徐美玲), Jian Lv(吕健), Pengyue Gao(高朋越), Chengxi Huang(黄呈熙), Yinwei Li(李印威), Jianyun Wang(王建云), Yanchao Wang(王彦超), and Mi Zhou(周密). Chin. Phys. B, 2022, 31(10): 106104.
[3]	Improving RNA secondary structure prediction using direct coupling analysis Xiaoling He(何小玲), Jun Wang(王军), Jian Wang(王剑), Yi Xiao(肖奕). Chin. Phys. B, 2020, 29(7): 078702.
[4]	Computational prediction of RNA tertiary structures using machine learning methods Bin Huang(黄斌), Yuanyang Du(杜渊洋), Shuai Zhang(张帅), Wenfei Li(李文飞), Jun Wang (王骏), and Jian Zhang(张建)†. Chin. Phys. B, 2020, 29(10): 108704.
[5]	Cluster structure prediction via CALYPSO method Yonghong Tian(田永红), Weiguo Sun(孙伟国), Bole Chen(陈伯乐), Yuanyuan Jin(金圆圆), Cheng Lu(卢成). Chin. Phys. B, 2019, 28(10): 103104.
[6]	The CALYPSO methodology for structure prediction Qunchao Tong(童群超), Jian Lv(吕健), Pengyue Gao(高朋越), Yanchao Wang(王彦超). Chin. Phys. B, 2019, 28(10): 106105.
[7]	Geoscience material structures prediction via CALYPSO methodology Andreas Hermann. Chin. Phys. B, 2019, 28(10): 106107.
[8]	The role of CALYPSO in the discovery of high-T_c hydrogen-rich superconductors Wenwen Cui(崔文文), Yinwei Li(李印威). Chin. Phys. B, 2019, 28(10): 107104.
[9]	Predicted novel insulating electride compound between alkali metals lithium and sodium under high pressure Yang-Mei Chen(陈杨梅), Hua-Yun Geng(耿华运), Xiao-Zhen Yan(颜小珍), Zi-Wei Wang(王紫薇), Xiang-Rong Chen(陈向荣), Qiang Wu(吴强). Chin. Phys. B, 2017, 26(5): 056102.
[10]	New crystal structure and physical properties of TcB from first-principles calculations Zhang Gang-Tai (张刚台), Bai Ting-Ting (白婷婷), Yan Hai-Yan (闫海燕), Zhao Ya-Ru (赵亚儒). Chin. Phys. B, 2015, 24(10): 106104.
[11]	RNA structure prediction：Progress and perspective Shi Ya-Zhou (时亚洲), Wu Yuan-Yan (吴园燕), Wang Feng-Hua (王凤华), Tan Zhi-Jie (谭志杰). Chin. Phys. B, 2014, 23(7): 078701.
[12]	High-pressure-activated carbon tetrachloride decomposition Chen Yuan-Zheng (陈元正), Zhou Mi (周密), Sun Mei-Jiao (孙美娇), Li Zuo-Wei (里佐威), Sun Cheng-Lin (孙成林). Chin. Phys. B, 2014, 23(2): 023302.
[13]	High-pressure structures of InBi predicted by particle swarm optimization algorithm Liu Huan-Huan(刘欢欢) and Liu Yan-Hui(刘艳辉) . Chin. Phys. B, 2012, 21(2): 026102.
[14]	Functional structures and folding dynamics of two peptides Sheng Yue-Biao (盛乐标), Li Jing (李菁), Ma Bao-Liang (马保亮), Wang Wei (王炜). Chin. Phys. B, 2005, 14(11): 2365-2369.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

The ground-state structure and physical properties of RuC: first-principles calculations

Cite this article:

Online attention