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为探索新型高强度材料, 使用第一性原理方法研究了hcp-C3碳体环材料的晶体结构、电子性质与力学性质. 结构计算与电子性质分析表明, 基于特殊的分子结构, 碳体环结构中出现了变形的sp3杂化形式. 这使得hcp-C3碳体环结构中力学特性具有明显的方向依赖性. 力学性质计算表明, 沿着[0001]晶向, 碳体环结构的弹性模量达到1033 GPa, 抗拉强度达到124.17 GPa, 抗压强度达到381.83 GPa, 沿[2110]晶向的抗压强度达到了458.34 GPa, 从而显示了hcp-C3碳体环材料优秀的力学性质. hcp-C3碳体环材料可作为新型的高强度材料而使用.For developing novel high strength materials, we study the crystal structures, electronic properties and mechanical properties of hcp-C3 carbon bulk rings based on the first principles method. Electronic structure analysis shows that the viable sp3 hybridization appears in this carbon allotrope. It caused the mechanical properties of the carbon bulk ring to exhibit strong orientation dependence. Along the [0001] orientation, the carbon bulk ring demonstrates an elastic modulus of 1033 GPa, a Tensile strength of 124.17 GPa, and a compressive strength of 381.83 GPa. Furthermore, along the [2110] orientation, the compressive strength reaches 458.34 GPa, which shows the excellent mechanical properties of hcp-C3 carbon bulk rings.
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Keywords:
- first-principles /
- mechanical properties /
- hcp-C3 carbon bulk ring
[1] Hirsch A 2010 Nat. Mater. 9 868
[2] Wang M S, Golberg D, Bando Y 2010 Adv. Mater. 22 4071
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[4] Lee C, Wei X D, Kysar J W, Hone J 2008 Science 321 385
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[11] Itzhaki L, Altus E, Basch H, Hoz S 2005 Angew. Chem. Int. Ed. 44 7432
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[13] Li Q K, Sun Y, Li Z Y, Zhou Y 2011 Scr. Mater. 65 229
[14] Umemoto K, Wentzcovitch R M, Saito S, Miyake T 2009 Phys. Rev. Lett. 104 125504
[15] Li Q, Ma Y M, Oganov A R, Wang H B, Wang H, Xu Y, Cui T, Mao H K, Zou G T 2009 Phys. Rev. Lett. 102 175506
[16] Schultz P A, Leung K, Stechel E B 1999 Phys. Rev. B: Condens. Matter 59 733
[17] Hamann D R, Schluter M, Chiang C 1979 Phys. Rev. Lett. 43 1494
[18] Lin J S, Qteish A, Payne M C, Heine V 1993 Phys. Rev. B: Condens. Matter 47 4174
[19] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[20] Monkhorst H J, Pack J D 1976 Phys. Rev. B: Condens. Matter 13 5188
[21] Xu H B,Wang Y X 2009 Acta Phys Sin. 58 5645 (in Chinese) [许红斌, 王渊旭 2009 58 5645]
[22] Hebbache M 1999 Solid State Commun. 110 559
[23] Chacham H, Kleinman L 2000 Phys. Rev. Lett. 85 4904
[24] Guo Y D, Song X S, Li X-B, Yang X D 2007 Solid State Commun. 141 577
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[1] Hirsch A 2010 Nat. Mater. 9 868
[2] Wang M S, Golberg D, Bando Y 2010 Adv. Mater. 22 4071
[3] Ogata S, Shibutani Y 2003 Phys. Rev. B: Condens. Matter 68 165409
[4] Lee C, Wei X D, Kysar J W, Hone J 2008 Science 321 385
[5] van den Brink J 2007 Nat. Nanotechnol. 2 199
[6] David A, Nelson J, Ruoff A L 1979 J. Appl. Phys. 50 2763
[7] Luo X G, Liu Z Y, Xu B, Yu D L, Tian Y J, Wang H T, He J L 2010 J. Phys. Chem. C 114 17851
[8] Pan Z C, Sun H, Zhang Y, Chen C F 2009 Phys. Rev. Lett. 102 055503
[9] Zhang Y, Sun H, Chen C F 2006 Phys. Rev. B: Condens. Matter 73 144115
[10] Telling R H, Pickard C J, Payne M C, Field J E 2000 Phys. Rev. Lett. 84 5160
[11] Itzhaki L, Altus E, Basch H, Hoz S 2005 Angew. Chem. Int. Ed. 44 7432
[12] Zhang Y, Sun H, Hen C 2005 Phys. Rev. Lett. 94 145505
[13] Li Q K, Sun Y, Li Z Y, Zhou Y 2011 Scr. Mater. 65 229
[14] Umemoto K, Wentzcovitch R M, Saito S, Miyake T 2009 Phys. Rev. Lett. 104 125504
[15] Li Q, Ma Y M, Oganov A R, Wang H B, Wang H, Xu Y, Cui T, Mao H K, Zou G T 2009 Phys. Rev. Lett. 102 175506
[16] Schultz P A, Leung K, Stechel E B 1999 Phys. Rev. B: Condens. Matter 59 733
[17] Hamann D R, Schluter M, Chiang C 1979 Phys. Rev. Lett. 43 1494
[18] Lin J S, Qteish A, Payne M C, Heine V 1993 Phys. Rev. B: Condens. Matter 47 4174
[19] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[20] Monkhorst H J, Pack J D 1976 Phys. Rev. B: Condens. Matter 13 5188
[21] Xu H B,Wang Y X 2009 Acta Phys Sin. 58 5645 (in Chinese) [许红斌, 王渊旭 2009 58 5645]
[22] Hebbache M 1999 Solid State Commun. 110 559
[23] Chacham H, Kleinman L 2000 Phys. Rev. Lett. 85 4904
[24] Guo Y D, Song X S, Li X-B, Yang X D 2007 Solid State Commun. 141 577
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