Anisotropic elastic properties and ideal uniaxial compressive strength of TiB2 from first principles calculations

doi:10.1088/1674-1056/27/7/077103

中国物理B ›› 2018, Vol. 27 ›› Issue (7): 77103-077103.doi: 10.1088/1674-1056/27/7/077103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Anisotropic elastic properties and ideal uniaxial compressive strength of TiB₂ from first principles calculations

Min Sun(孙敏), Chong-Yu Wang(王崇愚), Ji-Ping Liu(刘吉平)

1 School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081, China;
2 Department of Physics, Tsinghua University, Beijing 100084, China

收稿日期:2018-06-15 出版日期:2018-07-05 发布日期:2018-07-05
通讯作者: Chong-Yu Wang, Ji-Ping Liu E-mail:cywang@mail.tsinghua.edu.cn;ilphysics@163.com

Anisotropic elastic properties and ideal uniaxial compressive strength of TiB₂ from first principles calculations

Min Sun(孙敏)¹, Chong-Yu Wang(王崇愚)², Ji-Ping Liu(刘吉平)¹

1 School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081, China;
2 Department of Physics, Tsinghua University, Beijing 100084, China

Received:2018-06-15 Online:2018-07-05 Published:2018-07-05
Contact: Chong-Yu Wang, Ji-Ping Liu E-mail:cywang@mail.tsinghua.edu.cn;ilphysics@163.com

摘要/Abstract

摘要： The structural, anisotropic elastic properties and the ideal compressive and tensile strengths of titanium diboride (TiB₂) were investigated using first-principles calculations based on density functional theory. The stress-strain relationships of TiB₂ under <1010>, <1210>, and <0001> compressive loads were calculated. Our results showed that the ideal uniaxial compressive strengths are |σ_<1210>|=142.96 GPa,|σ_<0001>|=188.75 GPa, and |σ_<1010>|=245.33 GPa, at strains-0.16,-0.32, and-0.24, respectively. The variational trend is just the opposite to that of the ideal tensile strength with σ_<1010>=44.13 GPa, σ_<0001>=47.03 GPa, and σ_<1210>=56.09 GPa, at strains 0.14, 0.28, and 0.22, respectively. Furthermore, it was found that TiB₂ is much stronger under compression than in tension. The ratios of the ideal compressive to tensile strengths are 5.56, 2.55, and 4.01 for crystallographic directions <1010>, <1210>, and <0001>, respectively. The present results are in excellent agreement with the most recent experimental data and should be helpful to the understanding of the compressive property of TiB₂.

关键词: ideal compressive strength, electronic structure, elastic property, first principles calculation

Abstract: The structural, anisotropic elastic properties and the ideal compressive and tensile strengths of titanium diboride (TiB₂) were investigated using first-principles calculations based on density functional theory. The stress-strain relationships of TiB₂ under <1010>, <1210>, and <0001> compressive loads were calculated. Our results showed that the ideal uniaxial compressive strengths are |σ_<1210>|=142.96 GPa,|σ_<0001>|=188.75 GPa, and |σ_<1010>|=245.33 GPa, at strains-0.16,-0.32, and-0.24, respectively. The variational trend is just the opposite to that of the ideal tensile strength with σ_<1010>=44.13 GPa, σ_<0001>=47.03 GPa, and σ_<1210>=56.09 GPa, at strains 0.14, 0.28, and 0.22, respectively. Furthermore, it was found that TiB₂ is much stronger under compression than in tension. The ratios of the ideal compressive to tensile strengths are 5.56, 2.55, and 4.01 for crystallographic directions <1010>, <1210>, and <0001>, respectively. The present results are in excellent agreement with the most recent experimental data and should be helpful to the understanding of the compressive property of TiB₂.

Key words: ideal compressive strength, electronic structure, elastic property, first principles calculation

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.15.-m (Methods of electronic structure calculations) 81.05.Je (Ceramics and refractories (including borides, carbides, hydrides, nitrides, oxides, and silicides)) 62.20.-x (Mechanical properties of solids)

孙敏, 王崇愚, 刘吉平. Anisotropic elastic properties and ideal uniaxial compressive strength of TiB₂ from first principles calculations[J]. 中国物理B, 2018, 27(7): 77103-077103.

Min Sun(孙敏), Chong-Yu Wang(王崇愚), Ji-Ping Liu(刘吉平). Anisotropic elastic properties and ideal uniaxial compressive strength of TiB₂ from first principles calculations[J]. Chin. Phys. B, 2018, 27(7): 77103-077103.

参考文献 38

[1]	Cheng T B and Li W G 2015 J. Am. Ceram. Soc. 98 190
[2]	Xiang H M, Feng Z H, Li Z P and Zhou Y C 2015 J. Appl. Phys. 117 225902
[3]	Sun L, Gao Y M, Xiao B, Li Y F and Wang G L 2013 J. Alloy Compd. 579 457
[4]	Pokluda J, Cerný, M, Šob M and Umeno Y 2015 Prog. Mater. Sci. 73 127
[5]	Price D L, Cooper B R and Wills J M 1992 Phys. Rev. B 46 11368
[6]	Wen M R and W C Y 2018 Phys. Rev. B 97 024101
[7]	Luo X G, Liu Z Y and Xu B 2010 J. Phys. Chem. C 114 17851
[8]	Zhou Y C, Xiang H M and Feng Z H 2015 J. Mater. Sci. Technol. 31 285
[9]	Zhang X H, Luo X G, Li J P, Hu P and Han J C 2010 Scr. Mater. 62 625
[10]	Cheng T B and Li W G 2015 J. Am. Ceram. Soc. 98 190
[11]	Saai A, Wang Z H, Pezzotta M, Friis J, Ratvik A P and Vullum P E 2018 TMS Annu. Meeting & Exhibition TMS 2018$:Light Metals 2018 1329
[12]	Munro R G 2000 J. Res. Natl. Stand. Technol. 105 709
[13]	Zhang Y, Fukuoka K, Kikuchi M, Kodama M, Shibata K and Mashimo T 2006 J. Appl. Phys. 100 113536
[14]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[15]	Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[16]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[17]	Milman V and Warren M C 2001 J. Phys.:Condens. Matter 13 241
[18]	Reshak A H and Jamal M 2012 J. Alloy Compd. 543 147
[19]	Roundy D, Krenn C R, Cohen M L and Morris J W 1999 Phys. Rev. Lett. 82 2713
[20]	Zhang Y, Sun H and Chen C F 2004 Phys. Rev. Lett. 93 195504
[21]	Waskowska A, Gerward L, Olsen J S, Babu K R, Vaitheeswaran G, Kanchana V, Svane A, Filipov V B, Levchenko G and Lyaschenko A 2011 Acta Mater. 59 4886
[22]	Spoor P S, Maynard J D, Pan M J, Green D J, Hellmann J R and Tanaka T 1997 Appl. Phys. Lett. 70 1959
[23]	Mizuno M, Tanaka I and Adachi H 1999 Phys. Rev. B 59 15033
[24]	Born M and Huang K 1954 Theory of Crystal Lattices (London:Oxford University Press)
[25]	Okamoto N L, Kusakari M and Tanaka K 2010 Acta Mater. 58 76
[26]	Panda K B and Chandran K S R 2006 Comput. Mater. Sci. 35 134
[27]	Chung D H and Buessem W R 1967 J. Appl. Phys. 38
[28]	Voigt W 1928 Lehrbuch der Kristallophysic, Leipaig
[29]	Reuss A and Angew Z 1929 Math. Mech. 9 49
[30]	Hill R 1952 Proc. Phys. Soc. A 65 349
[31]	Chen X Q, Niu H Y, Li D Z and Li Y Y 1920 Intermetallics 11 1275
[32]	Kumar R, Mishra M C, Sharma B K, Sharma V, Lowther J E, Vyas V and Sharma G 2012 Comput. Mater. Sci. 61 150
[33]	Zhang X, Luo X, Li J, Hu P and Han J 2010 Scr. Mater. 62 625
[34]	Pugh S F 1954 Philos. Mag. 45 823
[35]	Xu J H and Freeman A J 1990 Phys. Rev. B 41 12553
[36]	Vajeeston P, Ravindran P, Ravi C and Asokamani R 2001 Phys. Rev. B 63 045115
[37]	Wang Y J and Wang C Y 2009 Appl. Phys. Lett. 94 261909
[38]	Martin D, Ulf J and Johanna R 2015 J. Phys.:Condens. Matter 27 435702

Anisotropic elastic properties and ideal uniaxial compressive strength of TiB₂ from first principles calculations

Anisotropic elastic properties and ideal uniaxial compressive strength of TiB₂ from first principles calculations

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