Prediction of a superhard material of ReN4 with a high shear modulus

doi:10.1088/1674-1056/19/1/016201

中国物理B ›› 2010, Vol. 19 ›› Issue (1): 16201-016201.doi: 10.1088/1674-1056/19/1/016201

Prediction of a superhard material of ReN₄ with a high shear modulus

赵文杰, 许红斌, 王渊旭

Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, China

收稿日期:2009-04-02 修回日期:2009-05-05 出版日期:2010-01-15 发布日期:2010-01-15
基金资助:
Project supported by the Program for Science and Technology Innovation Talents in Universities of Henan Province, China (Grant No. 2009HASTIT003), the Foundation of Science and Technology Department of Henan Province, China (Grant No. 082300410010), and Scientific Research Foundation for the Returned Overseas Chinese Scholars, Ministry of Education of China.

Prediction of a superhard material of ReN₄ with a high shear modulus

Zhao Wen-Jie(赵文杰), Xu Hong-Bin(许红斌), and Wang Yuan-Xu(王渊旭)^†

Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, China

Received:2009-04-02 Revised:2009-05-05 Online:2010-01-15 Published:2010-01-15
Supported by:
Project supported by the Program for Science and Technology Innovation Talents in Universities of Henan Province, China (Grant No. 2009HASTIT003), the Foundation of Science and Technology Department of Henan Province, China (Grant No. 082300410010), and Scientific Research Foundation for the Returned Overseas Chinese Scholars, Ministry of Education of China.

摘要/Abstract

摘要： Using first-principles calculations, this paper systematically investigates the structural, elastic, and electronic properties of ReN₄. The calculated positive eigenvalues of the elastic constant matrix show that the orthorhombic Pbca structure of ReN₄ is elastically stable. The calculated band structure indicates that ReN₄ is metallic. Compared with the synthesized superhard material WB₄, it finds that ReN₄ exhibits larger bulk and shear moduli as well as a smaller Poisson's ratio. In addition, the elastic constant c_44 of ReN₄ is larger than all the known 5d transition metal nitrides and borides. This combination of properties makes it an ideal candidate for a superhard material.

Abstract: Using first-principles calculations, this paper systematically investigates the structural, elastic, and electronic properties of ReN₄. The calculated positive eigenvalues of the elastic constant matrix show that the orthorhombic Pbca structure of ReN₄ is elastically stable. The calculated band structure indicates that ReN₄ is metallic. Compared with the synthesized superhard material WB₄, it finds that ReN₄ exhibits larger bulk and shear moduli as well as a smaller Poisson's ratio. In addition, the elastic constant $c_{44}$ of ReN₄ is larger than all the known 5d transition metal nitrides and borides. This combination of properties makes it an ideal candidate for a superhard material.

Key words: bulk modulus, shear modulus, hardness, elastic properties

中图分类号: (Inorganic compounds)

61.66.Fn

62.20.D- (Elasticity) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Ps (Other inorganic compounds) 81.40.Jj (Elasticity and anelasticity, stress-strain relations)

赵文杰, 许红斌, 王渊旭. Prediction of a superhard material of ReN₄ with a high shear modulus[J]. 中国物理B, 2010, 19(1): 16201-016201.

Zhao Wen-Jie(赵文杰), Xu Hong-Bin(许红斌), and Wang Yuan-Xu(王渊旭). Prediction of a superhard material of ReN₄ with a high shear modulus[J]. Chin. Phys. B, 2010, 19(1): 16201-016201.

参考文献 37

[1]	Sun H, Jhi S H, Roundy D, Cohen M L and Louie S G 2001 Phys. Rev. B 64 094108
[2]	Teter D M 1998 MRS Bull. 23 22
[3]	Teter D M and Hemley R J 1996 Science 271 53
[4]	Li Q, Wang M, Oganov A R, Cui T, Ma Y M and Zou G T 2009 J. Appl. Phys. 105 053514
[5]	Wang S Y, Duan G Y, Qiu J H, Jia Y and Chen L Y 2006 Acta. Phys. Sin. 55 1979 (in Chinese)
[6]	Liang Y C, Guo W L and Fang Z 2007 Acta. Phys. Sin. 56 4847 (in Chinese)
[7]	Zhao W J and Wang Y X 2009 Chin. Phys. B 18 3934
[8]	Wang Y X, Arai M, Sasaki T and Fan C Z 2007 Phys. Rev. B 75 104110
[9]	Wu Z J, Zhao E J, Xiang H P, Hao X F, Liu X J and Meng J 2007 Phys. Rev. B 76 054115
[10]	Young A F, Sanloup C, Gregoryanz E, Scandolo S, Hemley R J and Mao H K 2006 Phys. Rev. Lett. 96 155501
[11]	Hao X F, Xu Y H, Wu Z J, Zhou D F, Liu X J, Cao X Q and Meng J 2006 Phys. Rev. B 74 224112
[12]	Liang Y C and Zhang B 2007 Phys. Rev. B 76 132101
[13]	Wang Y X 2007 Appl. Phys. Lett. 91 101904
[14]	Cumberland R W, Weinberger M B, Gilman J J, Clark S M, Tolbert S H and Kaner R B 2005 J. Am. Chem. Soc. 127 7264
[15]	Wang Y X 2008 Phys. Stat. Sol. 2 126
[16]	Gou H Y, Hou L, Zhang J W and Gao F M 2008 Appl. Phys. Lett. 92 241901
[17]	Yu R, Zhan Q and Zhang X F 2006 Appl. Phys. Lett. 88 051913
[18]	Gou H Y, Hou L, Zhang J W, Sun G F, Gao L H and Gao F M 2006 Appl. Phys. Lett. 89 141910
[19]	Yu R and Zhang X F 2005 Phys. Rev. B 72 054103
[20]	Guo X J, Xu B, He J L, Yu D L, Liu Z Y and Tian Y J 2008 Appl. Phys. Lett. 93 041904
[21]	Gu Q F, Krauss G and Steurer W 2008 Adv. Mater. 20 3620
[22]	Zhang M, Wang M, Cui T, Ma Y M, Niu Y L and Zou G T 2008 J. Phys. Chem. Solids 69 2096
[23]	Sung C M and Sung M 1996 Mater. Chem. Phys. 43 1
[24]	Brazhkin V V, Lyapin A G and Hemley R J 2002 Phil. Mag. 82 231
[25]	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
[26]	Wang M, Li Y W, Cui T, Ma Y M and Zou G T 2008 Appl. Phys. Lett. 93 101905
[27]	Jeitschko W and Rühl R 1979 Acta Cryst. 35 1953
[28]	Lukehart C M, Milne S B and Stock S R 1988 Chem. Mater. 10 903
[29]	Kjekshus A 1971 Acta Chem. Scand. 25 411
[30]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[31]	Bl?chl P E 1994 Phys. Rev. B 50 17953
[32]	Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[33]	Kresse G and Hafner J 1994 J. Phys.: Condens. Matter 6 8245
[34]	Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[35]	Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566
[36]	Hill R 1952 Proc. Phys. Soc. London 65 349
[37]	Chung H Y, Weinberger M B, Yang J M, Tolbert S H and Kaner R B 2008 Appl. Phys. Lett. 92 261904

Prediction of a superhard material of ReN₄ with a high shear modulus

Prediction of a superhard material of ReN₄ with a high shear modulus

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 37

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Yuan-Yuan Jin(金园园), Jin-Quan Zhang(张金权), Shan Ling(凌山), Yan-Qi Wang(王妍琪), Song Li(李松), Fang-Guang Kuang(匡芳光), Zhi-Yan Wu(武志燕), and Chuan-Zhao Zhang(张传钊). Pressure-induced novel structure with graphene-like boron-layer in titanium monoboride[J]. 中国物理B, 2022, 31(11): 116104-116104.
[2]	Chunyan Wang(王春艳), Qilong Gao(高其龙), Andrea Sanson, and Yu Jia(贾瑜). Isotropic negative thermal expansion and its mechanism in tetracyanidoborate salt CuB(CN)₄[J]. 中国物理B, 2022, 31(6): 66501-066501.
[3]	Lei Duan(段磊), Xian-Cheng Wang(望贤成), Jun Zhang(张俊), Jian-Fa Zhao(赵建发), Wen-Min Li(李文敏), Li-Peng Cao(曹立朋), Zhi-Wei Zhao(赵志伟), Changjiang Xiao(肖长江), Ying Ren(任瑛), Shun Wang(王顺), Jinlong Zhu(朱金龙), and Chang-Qing Jin(靳常青). Doping effect on the structure and physical properties of quasi-one-dimensional compounds Ba₉Co₃(Se_1-xS_x)₁₅ (x = 0-0.2)[J]. 中国物理B, 2021, 30(10): 106101-106101.
[4]	Bin-Hua Chu(初斌华) and Yuan Zhao(赵元). Prediction of scandium tetraboride from first-principles calculations: Crystal structures, phase stability, mechanical properties,and hardness[J]. 中国物理B, 2021, 30(7): 76107-076107.
[5]	. [J]. 中国物理B, 2021, 30(4): 46101-.
[6]	段磊, 望贤成, 张俊, 赵建发, 曹立朋, 李文敏, 于润泽, 邓正, 靳常青. Synthesis, structure, and properties of Ba₉Co₃Se₁₅ with one-dimensional spin chains[J]. 中国物理B, 2020, 29(3): 36102-036102.
[7]	王常春, 宋乐乐. Nanosheet-structured B₄C with high hardness up to 42 GPa[J]. 中国物理B, 2019, 28(6): 66201-066201.
[8]	张蝶, 靳锡联, 庄全, 李颖, 杨淑涵, 宋丽莹, 刘冰冰, 崔田. Crystal structures and decomposing of B-P compounds under pressure[J]. 中国物理B, 2019, 28(5): 56101-056101.
[9]	于晴, 石将建, 张朋朋, 郭林宝, 闵雪, 罗艳红, 吴会觉, 李冬梅, 孟庆波. Impressive self-healing phenomenon of Cu₂ZnSn(S, Se)₄ solar cells[J]. 中国物理B, 2018, 27(6): 66108-066108.
[10]	侯配玉, 褚赓, 高健, 张彦涛, 张联齐. Li-ion batteries: Phase transition[J]. 中国物理B, 2016, 25(1): 16104-016104.
[11]	张刚台, 白婷婷, 闫海燕, 赵亚儒. New crystal structure and physical properties of TcB from first-principles calculations[J]. 中国物理B, 2015, 24(10): 106104-106104.
[12]	张鹏, 刘扬, 于惠, 韩圣浩, 吕英波, 吕茂水, 丛伟艳. New observations on hydrogen bonding in ice by density functional theory simulations[J]. 中国物理B, 2014, 23(2): 26103-026103.
[13]	张刚台, 白婷婷, 赵亚儒, 卢成. Ground-state structure determination and mechanical properties of palladium seminitride[J]. 中国物理B, 2013, 22(11): 116104-116104.
[14]	张庆礼, 宁凯杰, 丁丽华, 刘文鹏, 孙敦陆, 江海河, 殷绍唐. Calculating Hamiltonian parameters for Yb³⁺ in a low-symmetry lattice site, and fitting the structure and levels of Yb³⁺:RETaO₄ (RE=Gd, Y, and Sc)[J]. 中国物理B, 2013, 22(6): 67105-067105.
[15]	杨建军, 陈国动, 杜飞飞, 刘泉林 . The crystal structure and luminescent properties of nitrogen-rich Ca-α-sialon:Eu with saturated calcium solubility fabricated by the alloy-nitridation method[J]. 中国物理B, 2012, 21(7): 77802-077802.