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bct-C4 carbon allotrope has been attracted great interest because its excellent mechanical properties. In this paper, we study the elastic properties and the strength properties of bct-C4 carbon by first-principles method. Our results show that bct-C4 presents a super uniaxial compressive strength of 524.3GPa, which is 6.9% more than the corresponding value of diamond. The high compressive strength originates from the high compressive rate of chemical bond deviating from compressive direction. Our work suggests that bct -C4 carbon can be widely used in the area of high pressure research.
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Keywords:
- first-principles /
- mechanical properties /
- bct-C4 carbon
[1] Schultz P A, Leung K, Stechel E B 1999 Phys. Rev. B: Condens. Matter 59 733
[2] Omata Y, Yamagami Y 2005 Physica E 29 454
[3] Umemoto K, Wentzcovitch R M 2010 Phys. Rev. Lett. 104 125504
[4] Xu Y H, Gao F M, Hao X F 2010 Phys. Status Solidi-Rapid Res. Lett. 4 200
[5] Pan Z C, Sun H 2009 Phys. Rev. Lett. 102 055503
[6] Wei P Y, Sun Y 2010 Appl. Phys. Lett. 97 061910
[7] Qingkun L, Yi S 2011 Scr. Mater. 65 229
[8] Li Q, Ma Y M 2009 Phys. Rev. Lett. 102 175506
[9] Wang J T, Chen C, Kawazoe Y 2011Phys. Rev. Lett. 106 075501
[10] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[11] Monkhorst H J, Pack J D 1976 Phys. Rev. B: Condens. Matter 13 5188
[12] Xu H B, Wang Y X 2009 Acta Phys Sin. 58 5645 (in Chinese) [许红斌, 王渊旭 2009 58 5645]
[13] Zhang Y, Sun H, Chen C 2005 Phys. Rev. Lett. 94 145505
[14] Telling R H, Pickard C J 2000 Phys. Rev. Lett. 84 5160
[15] Lue Z L, You J H 2011 Commun. Theor. Phys. 55 513
[16] Zhou X F, Qian G R 2010 Phys. Rev. B: Condens. Matter 82 134126
[17] Qingkun L, Yi S Acta Phys. Sin. (in Chinese) [李青坤, 孙毅, 周玉, 曾凡林 ] (已接受)
[18] Qingkun L, Yi S 2011 Phys. Status Solidi-Rapid Res. Lett. submmited
[19] Gao F M, He J L 2003 Phys. Rev. Lett. 91 015502
[20] Luo X G, Liu Z Y 2010 J. Phys. Chem. C 114 17851
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[1] Schultz P A, Leung K, Stechel E B 1999 Phys. Rev. B: Condens. Matter 59 733
[2] Omata Y, Yamagami Y 2005 Physica E 29 454
[3] Umemoto K, Wentzcovitch R M 2010 Phys. Rev. Lett. 104 125504
[4] Xu Y H, Gao F M, Hao X F 2010 Phys. Status Solidi-Rapid Res. Lett. 4 200
[5] Pan Z C, Sun H 2009 Phys. Rev. Lett. 102 055503
[6] Wei P Y, Sun Y 2010 Appl. Phys. Lett. 97 061910
[7] Qingkun L, Yi S 2011 Scr. Mater. 65 229
[8] Li Q, Ma Y M 2009 Phys. Rev. Lett. 102 175506
[9] Wang J T, Chen C, Kawazoe Y 2011Phys. Rev. Lett. 106 075501
[10] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[11] Monkhorst H J, Pack J D 1976 Phys. Rev. B: Condens. Matter 13 5188
[12] Xu H B, Wang Y X 2009 Acta Phys Sin. 58 5645 (in Chinese) [许红斌, 王渊旭 2009 58 5645]
[13] Zhang Y, Sun H, Chen C 2005 Phys. Rev. Lett. 94 145505
[14] Telling R H, Pickard C J 2000 Phys. Rev. Lett. 84 5160
[15] Lue Z L, You J H 2011 Commun. Theor. Phys. 55 513
[16] Zhou X F, Qian G R 2010 Phys. Rev. B: Condens. Matter 82 134126
[17] Qingkun L, Yi S Acta Phys. Sin. (in Chinese) [李青坤, 孙毅, 周玉, 曾凡林 ] (已接受)
[18] Qingkun L, Yi S 2011 Phys. Status Solidi-Rapid Res. Lett. submmited
[19] Gao F M, He J L 2003 Phys. Rev. Lett. 91 015502
[20] Luo X G, Liu Z Y 2010 J. Phys. Chem. C 114 17851
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