Elastic constants and anisotropy of RuB2 under pressure

doi:10.1088/1674-1056/19/2/027101

中国物理B ›› 2010, Vol. 19 ›› Issue (2): 27101-027101.doi: 10.1088/1674-1056/19/2/027101

Elastic constants and anisotropy of RuB₂ under pressure

罗雰¹, 傅敏¹, 陈向荣², 姬广富³

(1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China; (3)Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China

收稿日期:2009-06-03 修回日期:2009-07-27 出版日期:2010-02-15 发布日期:2010-02-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No.~10776022).

Elastic constants and anisotropy of RuB₂ under pressure

Luo Fen(罗雰)^a), Fu Min(傅敏)^a), Ji Guang-Fu(姬广富)^b), and Chen Xiang-Rong (陈向荣)^a)c)†

^a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; ^b Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China; ^c International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China

Received:2009-06-03 Revised:2009-07-27 Online:2010-02-15 Published:2010-02-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 10776022).

摘要/Abstract

摘要： The structural, elastic constants and anisotropy of RuB₂ under pressure are investigated by first-principles calculations based on the plane wave pseudopotential density functional theory method within the local density approximation (LDA) as well as the generalized gradient approximation (GGA) for exchange and correlation. The results accord well with the available experimental and other theoretical data. The elastic constants, elastic anisotropy, and Debye temperature \varTheta as a function of pressure are presented. It is concluded that RuB₂ is brittle in nature at low pressure, whereas it becomes ductile at higher pressures. An analysis for the calculated elastic constant has been made to reveal the mechanical stability of RuB₂ up to 100~GPa.

Abstract: The structural, elastic constants and anisotropy of RuB₂ under pressure are investigated by first-principles calculations based on the plane wave pseudopotential density functional theory method within the local density approximation (LDA) as well as the generalized gradient approximation (GGA) for exchange and correlation. The results accord well with the available experimental and other theoretical data. The elastic constants, elastic anisotropy, and Debye temperature $\varTheta$ as a function of pressure are presented. It is concluded that RuB₂ is brittle in nature at low pressure, whereas it becomes ductile at higher pressures. An analysis for the calculated elastic constant has been made to reveal the mechanical stability of RuB₂ up to 100~GPa.

Key words: elastic properties, density functional theory, RuB₂

中图分类号: (Mechanical and acoustical properties, elasticity, and ultrasonic Attenuation)

74.25.Ld

62.20.D- (Elasticity) 71.45.Gm (Exchange, correlation, dielectric and magnetic response functions, plasmons) 63.70.+h (Statistical mechanics of lattice vibrations and displacive phase transitions) 62.50.-p (High-pressure effects in solids and liquids) 74.70.Ad (Metals; alloys and binary compounds)

罗雰, 傅敏, 姬广富, 陈向荣. Elastic constants and anisotropy of RuB₂ under pressure[J]. 中国物理B, 2010, 19(2): 27101-027101.

Luo Fen(罗雰), Fu Min(傅敏), Ji Guang-Fu(姬广富), and Chen Xiang-Rong (陈向荣) . Elastic constants and anisotropy of RuB₂ under pressure[J]. Chin. Phys. B, 2010, 19(2): 27101-027101.

参考文献 33

[1]	Nagamastu J, Nakagawa N, Muranaka T, Zenitani Y and Akimitsu J 2001 Nature 410 63
[2]	Cooper A S, Corenzwit E, Longinotti L D, Matthias B T and Zachariasen W H 1970 Proc. Nat. Acad. Sci. USA 67 313
[3]	Kaczorowski D, Zaleski A J, Zogal O J and Klamut J 2001 IncipientSuperconductivity in TaB2, Proc. IX School on High TemperatureSuperconductivity}, ed. Szytu{\l}a A and Ko?odziejczyk A (Krynica-Czarny Potok: Poland) p. 81
[4]	Gasparov V A, Sidorov N S, Zverkova I I and Kulakov M P 2001 JETP Lett. 7 3 532
[5]	Rosner H, Pickett W E, Drechsler S L, Handstein A, Behr G, Fuchs G,Nenkov K, Muller K H and Eschrig H 2001 Phys. Rev. B 64 144516
[6]	Nakamura J, Yamada N, Kuroki K, Callcott T A, Ederer D L, Denlinger J Dand Perera R C C 2001 Phys. Rev. B 64 174504
[7]	Shein I R and Ivanovskii A L 2002 Phys. Solid State 44 1833
[8]	Vandenberg J M, Matthias B T, Corenzwit E and Barz H 1975 Mater. Res. Bull. 10889
[9]	Singh Y, Niazi A, Vannette M D, Prozorov R and Johnston D C 2007 Phys. Rev. B 76 214510
[10]	Roof Jr R B and Kempter C P 1962 J. Chem. Phys. 37 1473
[11]	Aronsson B 1963 Acta Chem. Scand. 17 2036
[12]	Chiodo S, Gotsis H J, Russo N and Sicilia E 2006 Chem. Phys. Lett. 425 311
[13]	Wang Y Q, Yuan L F and Yang J L 2008 Chin. Phys. Lett. 25 3036
[14]	Hao X F, Xu Y H, Wu Z J, Zhou D F, Liu X J and Meng J 2008 J. Alloys Compd. 45 3413
[15]	?im?nek A 2007 Phys. Rev. B 75172108
[16]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[17]	Vosko S H, Wilk L and Nusair M 1980 Can. J. Phys. 58 2100
[18]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett.77 3865
[19]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 1 3 5188
[20]	Pfrommer B G, C?té M, Louie S G and Cohen M L 1997 J. Comp. Physiol. 131 233
[21]	Milan V, Winker B, White J A, Packard C J, Payne M C, Akhmatskaya E Vand Nobes R H 2000 Int. J. Quantum Chem. 77 895
	[ Payne M C, Teter M P, Allen D C andArias T A 1992 Rev. Mod. Phys. 64 1045
[22]	Murnaghan F D 1944 Proc. Nat. Acad. Sci. USA 30 244
[23]	Cumberland R W, Weinberger M B, Gilman J J, Clark S M, Tolbert S H andKaner R B 2005 J. Am. Chem. Soc. 127 7264
[24]	McSkimin H J and Andreatch P 1972 J. Appl. Phys. 4 3 2944
[25]	Karki B B, Stixrude L, Clark S J, Warren M C, Ackland G J and Crain J1997 Am. Mineral. 82 51
[25a]	Wentzcovitch R M, Ross N L and Price G D 1995 Phys. Earth Planet. Inter. 90 101
[26]	Ravindran P, Fast L, Korzhavyi P A, Johnnsson B, Wills J and Eriksson O1998 J. Appl. Phys. 84 4891
[27]	Pugh S F 1954 Philos. Mag. 45 823
[28]	McSkimin H J and Andreatch P 1972 Jr. J. Appl. Phys. 4 3 2944
[29]	Zhu J, Yu J X, Wang Y J, Chen X R and Ji G F 2008 Chin. Phys. B 17 2216
[30]	Li X F, Peng W M, Shen X M , Ji G F and Zhao F 2009 Acta Phys. Sin. 58 2660(in Chinese)
[31]	Li X F, Ji G F, Zhao F, Chen X R and Alfe D 2009 J. Phys.: Condens. Matter 21 025505
[32]	Wallace D C 1972 Thermodynamics of Crystals(New York: Wiley)
[32a]	Sin'ko G V and Smirnov N A 2002 J. Phys.: Condens. Matter 146989
[33]	Connétable D and Thomas O 2009 Phys. Rev. B 79 094101

Elastic constants and anisotropy of RuB₂ under pressure

Elastic constants and anisotropy of RuB₂ under pressure

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 33

相关文章 8

Metrics

本文评价

推荐阅读 0

[1]	Engin Ateser, Oguzhan Okvuran, Yasemin Oztekin Ciftci, Haci Ozisik, Engin Deligoz. Physical properties of ternary thallium chalcogenes Tl₂MQ₃ (M=Zr, Hf; Q=S, Se, Te) via ab-initio calculations[J]. 中国物理B, 2019, 28(10): 106301-106301.
[2]	康端, 巫翔, 袁冠, 黄圣轩, 牛菁菁, 高静, 秦善. High-pressure synchrotron x-ray diffraction and Raman spectroscopic study of plumbogummite[J]. 中国物理B, 2018, 27(1): 17402-017402.
[3]	A K M Farid Ul Islam,Md Nurul Huda Liton,H M Tariqul Islam,Md Al Helal,Md Kamruzzaman. Mechanical and thermodynamical stability of BiVO₄ polymorphs using first-principles study[J]. 中国物理B, 2017, 26(3): 36301-036301.
[4]	王萍, 李洁, 陈莺飞, 李绍, 王佳, 解廷月, 郑东宁. A comparative study of YBa₂Cu₃O_7-δ/YSZ bilayer films deposited on silicon-on-insulator substrates with and without HF pretreatment[J]. 中国物理B, 2009, 18(4): 1679-1683.
[5]	王艳菊, 谭嘉进, 王永亮, 陈向荣. First-principles calculations of structural and thermodynamic properties of BeB₂ compound[J]. 中国物理B, 2007, 16(10): 3046-3051.
[6]	曹义刚, 焦正宽. NUMERICAL STUDIES ON THE DYNAMICS OF DISORDERED VORTEX LATTICE[J]. 中国物理B, 2000, 9(1): 61-64.
[7]	黄以能, 王业宁, 陈沙鸥, 周海龙, 张清明, 沈惠敏, 杨震, 赵忠贤, 刘鹏, 张进龙, 司卫东, 曹国辉. INTERNAL FRICTION AND ULTRASONIC ATTENUATION RELATED TO CARRIERS IN HIGH T_c SUPERCONDUCTORS[J]. 中国物理B, 1993, 2(12): 937-946.
[8]	陈廷国, 沈忠哲, 谢晓明, 陈源. INFLUENCE OF OXYGEN UPON THE SUPERCONDUCTIVITY OF THE Pb-DOPED 2223 SUPERCONDUCTOR[J]. 中国物理B, 1993, 2(9): 678-687.