t-C8B2N2: A potential superhard material
作者： Dong Wang , Rui Shi , Li-Hua Gan
DOI: 10.1016/J.CPLETT.2016.12.028
关键词: Modulus 、 Composite material 、 Bulk modulus 、 Superhard material 、 Shear modulus 、 Anisotropy 、 Hardness 、 Tangent modulus 、 Elastic modulus 、 Materials science
摘要: Abstract A potential superhard material C 8 B 2 N with I -4 m space group is found and confirmed to be stable first-principles calculations. The results show that its structure highly incompressible bulk modulus of 383.4 GPa shear 383.0 GPa. It shows this nearly isotropy universal anisotropy index 0.056, fractional ratio are 0.0055 0.0, respectively . Interestingly, theoretical modulus, modules, Young’s Poisson’s Vickers hardness almost same those well-known c-BN.
harvard.edu
sci-hub.se 参考文章(43)
Chao Jiang, Zhijun Lin, Yusheng Zhao, Superhard diamondlike BC 5 : A first-principles investigation Physical Review B. ,vol. 80, pp. 184101- ,(2009) , 10.1103/PHYSREVB.80.184101
G. Grosso, Electronic Band Structure Springer, Boston, MA. pp. 55- 102 ,(1986) , 10.1007/978-1-4757-9900-2_2
Kuang Yu, Florian Libisch, Emily A. Carter, Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states. Journal of Chemical Physics. ,vol. 143, pp. 102806- 102806 ,(2015) , 10.1063/1.4922260
Vladimir L. Solozhenko, Denis Andrault, Guillaume Fiquet, Mohamed Mezouar, David C. Rubie, Synthesis of superhard cubic BC2N Applied Physics Letters. ,vol. 78, pp. 1385- 1387 ,(2001) , 10.1063/1.1337623
D. M. Teter, R. J. Hemley, Low compressibility carbon nitrides Science. ,vol. 271, pp. 53- 55 ,(1996) , 10.1126/SCIENCE.271.5245.53
Dongxu Li, Dongli Yu, Julong He, Bo Xu, Zhongyuan Liu, Yongjun Tian, First-principle calculation on structures and properties of diamond-like B3C10N3 compound Journal of Alloys and Compounds. ,vol. 481, pp. 855- 857 ,(2009) , 10.1016/J.JALLCOM.2009.03.130
R. F. Zhang, Z. J. Lin, S. Veprek, Anisotropic ideal strengths of superhard monoclinic and tetragonal carbon and their electronic origin Physical Review B. ,vol. 83, pp. 155452- ,(2011) , 10.1103/PHYSREVB.83.155452
Julong He, Erdong Wu, Huitian Wang, Riping Liu, Yongjun Tian, Ionicities of boron-boron bonds in B(12) icosahedra. Physical Review Letters. ,vol. 94, pp. 015504- ,(2005) , 10.1103/PHYSREVLETT.94.015504
Zhe Chen, Peng Zhang, Dong Chen, Yi Wu, Mingliang Wang, Naiheng Ma, Haowei Wang, First-principles investigation of thermodynamic, elastic and electronic properties of Al3V and Al3Nb intermetallics under pressures Journal of Applied Physics. ,vol. 117, pp. 085904- ,(2015) , 10.1063/1.4913664
Vladimir L Solozhenko, Oleksandr O Kurakevych, Denis Andrault, Yann Le Godec, Mohamed Mezouar, None, Ultimate metastable solubility of boron in diamond: synthesis of superhard diamondlike BC5. Physical Review Letters. ,vol. 102, pp. 015506- ,(2009) , 10.1103/PHYSREVLETT.102.015506