High-pressure structure and elastic properties of tantalum single crystal: First principles investigation

doi:10.1088/1674-1056/25/12/126103

中国物理B ›› 2016, Vol. 25 ›› Issue (12): 126103-126103.doi: 10.1088/1674-1056/25/12/126103

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

High-pressure structure and elastic properties of tantalum single crystal: First principles investigation

Jian-Bing Gu(顾建兵), Chen-Ju Wang(王臣菊), Wang-Xi Zhang(张旺玺), Bin Sun(孙斌), Guo-Qun Liu(刘国群), Dan-Dan Liu(刘丹丹), Xiang-Dong Yang(杨向东)

1. School of Materials and Chemical Engineering, Zhongyuan University of Technology, Zhengzhou 450007, China;
2. College of Science, Zhongyuan University of Technology, Zhengzhou 450007, China;
3. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

收稿日期:2016-05-12 修回日期:2016-08-03 出版日期:2016-12-05 发布日期:2016-12-05
通讯作者: Chen-Ju Wang E-mail:scu_wcj@163.com
基金资助:
Project supported by the Basic and Frontier Technical Research Project of Henan Province, China (Grant No. 152300410228), the University Innovation Team Project in Henan Province, China (Grant No. 15IRTSTHN004), and the Key Scientific Research Project of Higher Education of Henan Province, China (Grant No. 17A140014).

High-pressure structure and elastic properties of tantalum single crystal: First principles investigation

Jian-Bing Gu(顾建兵)¹, Chen-Ju Wang(王臣菊)¹, Wang-Xi Zhang(张旺玺)¹, Bin Sun(孙斌)¹, Guo-Qun Liu(刘国群)¹, Dan-Dan Liu(刘丹丹)², Xiang-Dong Yang(杨向东)³

1. School of Materials and Chemical Engineering, Zhongyuan University of Technology, Zhengzhou 450007, China;
2. College of Science, Zhongyuan University of Technology, Zhengzhou 450007, China;
3. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

Received:2016-05-12 Revised:2016-08-03 Online:2016-12-05 Published:2016-12-05
Contact: Chen-Ju Wang E-mail:scu_wcj@163.com
Supported by:
Project supported by the Basic and Frontier Technical Research Project of Henan Province, China (Grant No. 152300410228), the University Innovation Team Project in Henan Province, China (Grant No. 15IRTSTHN004), and the Key Scientific Research Project of Higher Education of Henan Province, China (Grant No. 17A140014).

摘要/Abstract

摘要：

Since knowledge of the structure and elastic properties of Ta at high pressures is critical for addressing the recent controversies regarding the high-pressure stable phase and elastic properties, we perform a systematical study on the high-pressure structure and elastic properties of the cubic Ta by using the first-principles method. Results show that the initial body-centered cubic phase of Ta remains stable even up to 500 GPa and the high-pressure elastic properties are excellently consistent with the available experimental results. Besides, the high-pressure sound velocities of the single- and poly-crystals Ta are also calculated based on the elastic constants, and the predications exhibit good agreement with the existing experimental data.

关键词: high-pressure structure, elastic properties, sound velocities, density functional theory

Abstract:

Key words: high-pressure structure, elastic properties, sound velocities, density functional theory

中图分类号: (Structure of bulk crystals)

61.50.-f

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 43.35.+d (Ultrasonics, quantum acoustics, and physical effects of sound)

顾建兵, 王臣菊, 张旺玺, 孙斌, 刘国群, 刘丹丹, 杨向东. High-pressure structure and elastic properties of tantalum single crystal: First principles investigation[J]. 中国物理B, 2016, 25(12): 126103-126103.

Jian-Bing Gu(顾建兵), Chen-Ju Wang(王臣菊), Wang-Xi Zhang(张旺玺), Bin Sun(孙斌), Guo-Qun Liu(刘国群), Dan-Dan Liu(刘丹丹), Xiang-Dong Yang(杨向东). High-pressure structure and elastic properties of tantalum single crystal: First principles investigation[J]. Chin. Phys. B, 2016, 25(12): 126103-126103.

参考文献 51

[1]	Hsiung L M and Lassila D H 2000 Acta Mater. 48 4851
[2]	Hsiung L and Lassila D 1998 Scr. Mater. 39 603
[3]	Hsiung L L 2010 J. Phys.:Condens. Matter 22 385702
[4]	Dewaele A, Mezouar M, Guignot N and Loubeyre P 2010 Phys. Rev. Lett. 104 255701
[5]	Errandonea D, Schwager B, Ditz R, Gessmann C, Boehler R and Ross M 2001 Phys. Rev. B 63 132104
[6]	Errandonea D, Somayazulu M, Hausermann D and Mao H K 2003 J. Phys.:Condens. Matter 15 7635
[7]	Crynn H and Yoo C 1999 Phys. Rev. B 59 8526
[8]	Holmes N C, Moriarty J A, Gathers G and Nellis W J 1989 J. Appl. Phys. 66 2962
[9]	Nellis W J, Mitchell A C and Young D A 2003 J. Appl. Phys. 93 304
[10]	Mitchell A and Nellis W 1981 J. Appl. Phys. 52 3363
[11]	Burakovsky L, Chen S P, Preston D L, Belonoshko A B, Rosengren A, Mikhaylushkin A S, Simak S I and Moriarty J A 2010 Phys. Rev. Lett. 104 255702
[12]	Moriarty J A 1994 Phys. Rev. B 49 12431
[13]	Moriarty J A, Belak J F, Rudd R E, Soderlind P, Streitz F H and Yang L H 2002 J. Phys.:Condens. Matter 14 2825
[14]	Soderlind P and Moriarty J A 1998 Phys. Rev. B 57 10340
[15]	Jakse N, Bacq O L and Pasturel A 2004 Phys. Rev. B 70 174203
[16]	Crowhurst J C, Zaug J M, Abramson E H, Brown J M and Ahre D W 2003 High Pressure Res. 23 373
[17]	Cynn H and Yoo C S 1999 Bull. Am. Phys. Soc. 44 1288
[18]	Antonangeli D, Farber D L, Said A H, Benedetti L R, Aracne C M, Landa A, Soderlind P and Klepeis J E 2010 Phys. Rev. B 82 132101
[19]	Katahara K, Manghnani M H and Fisher E S 1976 J. Appl. Phys. 47 434
[20]	Orlikowski D, Soderlind P and Moriarty J A 2006 Phys. Rev. B 74 054109
[21]	Gulseren O and Cohen R E 2002 Phys. Rev. B 65 064103
[22]	Koci L, Ma Y, Oganov A R, Souvatzis P and Ahuja R 2008 Phys. Rev. B 77 214101
[23]	Bercegeay C and Bernard S 2005 Phys. Rev. B 72 214101
[24]	Foata-Prestavoine M, Robert G, Nadal M and Bernard S 2007 Phys. Rev. B 76 104104
[25]	Shang S L, Wang Y and Liu Z K 2007 Appl. Phys. Lett. 90 101909
[26]	Page Y L and Saxe P 2002 Phys. Rev. B 65 104104
[27]	Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[28]	Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15
[29]	Zhang X D and Jiang W 2016 Chin. Phys. B 25 026301
[30]	Wang C J, Gu J B, Kuang X Y and Yang X D 2015 Chin. Phys. B 24 086201
[31]	Perdew J P, Burke K and Ernzerhof M 1997 Phys. Rev. Lett. 78 1396
[32]	Zhang W X, Liu Y X, Tian H, Xu J W and Feng L 2015 Chin. Phys. B 24 076104
[33]	Lu Q, Zhang H Y, Cheng Y, Chen X R and Ji G F 2016 Chin. Phys. B 25 026401
[34]	Zahra N and Aminollah V 2016 Chin. Phys. B 25 037101
[35]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[36]	Birch E 1978 J. Geophys. Res. 83 1257
[37]	Wang C J, Xiang S K, Gu J B, Kuang X Y, Yu Y, Yan X Z and Chen H Y 2014 J. Appl. Phys. 116 104904
[38]	Hill R 1952 Proc. Phys. Soc. A 65 349
[39]	Musgrave M J P 1970 Crystal Acoustics (San Francisco:Holden-Day)
[40]	Featherston F H and Neighbours J R 1963 Phys. Rev. 130 1324
[41]	Manghnani M H, Katahara K and Fisher E 1974 Phys. Rev. B 9 1421
[42]	Dewaele A, Loubeyre P and Mezouar M 2004 Phys. Rev. B 69 092106
[43]	Zeng Z Y, Hu C E, Chen X R, Zhang X L, Cai L C and Jing F Q 2011 Phys. Chem. Chem. Phys. 13 1669
[44]	Yao Y S and Klug D D 2013 Phys. Rev. B 88 054102
[45]	Crowhurst J C, Zaug J M, Abramson E H, Brown J M and Ahre D W 2003 High Pressure Res. 23 373
[46]	Pugh S F 1954 Philos. Mag. 45 823
[47]	Frantsevich I N, Voronov F F and Bokuta S A 1983 Elastic Constants and Elastic Moduli of Metals and Insulators Handbook (I. N. Frantsevich, Naukova Dumka, Kiev)
[48]	Zener C 1948 Elasticity and Anelasticity of Metals (Chicago:University of Chicago Press)
[49]	Chung D H and Buessem W R 1967 J. Appl. Phys. 38 5
[50]	Antonangeli D, Krisch M, Fiquet G, Farber D L, Aracne C M, Badro J, Occelli F and Requardt H 2004 Phys. Rev. Lett. 93 215505
[51]	Antonangeli D, Krisch M, Farber D L, Ruddle D G and Fiquet G 2008 Phys. Rev. Lett. 100 085501

High-pressure structure and elastic properties of tantalum single crystal: First principles investigation

High-pressure structure and elastic properties of tantalum single crystal: First principles investigation

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