典型文献
A novel superhard boron nitride polymorph with monoclinic symmetry
文献摘要：
In this work,a new superhard material named Pm BN is proposed.The structural properties,stability,mechanical properties,mechanical anisotropy properties,and electronic properties of Pm BN are studied in this work.Pm BN is dynamically and mechanically stable,the relative enthalpy of Pm BN is greater than that of c-BN,and in this respect,and it is more favorable than that of T-B3N3,T-B7N7,tP24 BN,Imm2 BN,NiAs BN,and rocksalt BN.The Young's modulus,bulk modulus,and shear modulus of Pm BN are 327 GPa,331 GPa,and 738 GPa,respectively,and according to Chen's model,Pm BN is a novel superhard material.Compared with its original structure,the mechanical anisotropy of Young's modulus of Pm BN is larger than that of C14 carbon.Finally,the calculations of the electronic energy band structure show that Pm BN is a semiconductor material with not only a wide band gap but also an indirect band gap.
文献关键词：
中图分类号：
作者姓名：
Qing-Yang Fan;Chen-Si Li;Ying-Bo Zhao;Yan-Xing Song;Si-Ning Yun
作者机构：
College of Information and Control Engineering,Xi'an University of Architecture and Technology,Xi'an 710055,China;Shaanxi Key Laboratory of Nano Materials and Technology,Xi'an 710055,China;School of Mechanical and Electrical Engineering,Xi'an University of Architecture and Technology,Xi'an 710055,China;Key Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices,School of Microelectronics,Xidian University,Xi'an 710071,China;Functional Materials Laboratory(FML),School of Materials Science and Engineering,Xi'an University of Architecture and Technology,Xi'an 710055,China
文献出处：
引用格式：
[1]Qing-Yang Fan;Chen-Si Li;Ying-Bo Zhao;Yan-Xing Song;Si-Ning Yun-.A novel superhard boron nitride polymorph with monoclinic symmetry)[J].理论物理,2022(06):159-167
A类：
superhard,B3N3,B7N7,tP24,Imm2,NiAs,rocksalt
B类：
novel,boron,nitride,polymorph,monoclinic,symmetry,In,this,work,new,material,named,Pm,BN,proposed,structural,properties,stability,anisotropy,electronic,studied,dynamically,mechanically,stable,relative,enthalpy,greater,than,that,more,favorable,Young,modulus,bulk,shear,GPa,respectively,according,Chen,model,Compared,its,original,structure,larger,C14,carbon,Finally,calculations,energy,band,show,semiconductor,not,only,wide,gap,but,also,indirect
AB值：
0.40301
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