Theoretical study on thermal and acoustic surface wave properties of Ga3PO7 crystal at high temperature

Hao Juan; Zhou Guang-Gang; Ma Yue; Huang Wen-Qi; Zhang Peng; Lu Gui-Wu

doi:10.7498/aps.65.113101

Abstract

The high-temperature piezoelectric crystal Ga3PO7is a versatile functional material widely used in many electromechanical devices. As the Curie temperature of this crystal is as high as 1346 ℃, it can break through the current temperature limitations(1200 ℃) and then be used in extremely high-temperature condition. However, it is very difficult to explore its properties in such a high-temperature environment. Moreover, the relevant theoretical research has not been reported to date. Aiming at this problem, the density function theory combined with quasi harmonic approximation theory is used to investigate the structural, thermal and surface acoustic wave (SAW) properties of Ga3PO7. Firstly, the Gibbs energies of Ga3PO7 crystal with different stains are calculated, and the equilibrium structures of Ga3PO7 crystal at different temperatures (from 0 ℃ to 1200 ℃) are found according to minimal energy principle. Secondly, based on the result above, we optimize Ga3PO7 crystal at different temperatures, and then, the thermal and elastic properties of Ga3PO7 crystal within 0-1200 ℃ are calculated using CASTEP package based on the density functional theory in the generalized gradient approximation. The results show that its lattice constants increase almost linearly as temperature increases while its density decreases. Owing to anisotropy, its lattice constant along the c axis increases much more greatly than along the a axis. The coefficients of thermal expansion along the a and c axis are evaluated to be 1.6710-6 K-1 and 3.5810-6 K-1, respectively, and the volumetric heat capacity is evaluated to be 2.067 J/gK. These values all agree well with the experimental values. Finally, the elastic constants, bulk modulus and SAW properties of Ga3PO7 crystal at different temperatures (from 0 ℃ to 1200 ℃) are calculated. The results show that the bulk modulus can reach 175 GPa, and it changes very little as temperature increases. The fluctuation of elastic constants has slight influences on SAW velocity and the electric-mechanical coupling factor. When the propagation angle is 151, it possesses the stablest SAW properties and the largest electric-mechanical coupling factor which can reach 0.7%. The comprehensive analyses of the thermal, mechanical and SAW properties show that Y-cut Ga3PO7 possesses a greater potential application in high temperature environment.

Keywords:

Ga3PO7 crystal /
density functional theory combined with quasi harmonic approximation /
thermal properties /
acoustic surface wave

Authors and contacts

1.
China University of Petroleum, College of Science, Beijing 102249, China;
2.
Beijing University of Science and Technology Information, College of Science, Beijing 100081, China

Corresponding author: Zhou Guang-Gang, bjpeuzgg@163.com,954337726@qq.com

Funds: Project supported by the National Nature Science Foundation of China(Grant No: 51372140),and China University of Petroleum (Beijing) Higher Education Young Elite Teacher Project (No: 2462015YQ0603).

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[32]	Wang J F, Chen W Z, Jiang Z Y, Zhang X D, Si L 2012 Chin. Phys. B 21 077102
[33]	Li Q, Huang D H, Cao Q L, Wang F H, Cai L C, Zhang X L, Jing G Q 2012 Chin. Phys. B 21 127102
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[37]	Zhou G G, Lu G W, Wu C, Huang W Q, Yang H 2012 Mater. Sci. Tecno. 560 66
[38]	Qiu B B, Lu G W, Jiao Y Q, Wu C, Zhou G G, Feng C, Hung W Q, Yang H 2011 J. Alloy. Compd. 509 5789
[39]	Guo Y J, Li J, Wang J Y, Han S J, Wang Y Z 2011 J. Chin. Ceram. Soc. 39 1339 (in Chinese) [郭永解, 李静, 王继扬, 韩树娟, 王永政 2011 硅酸盐学报 39 1339]
[40]	Ganeshan S 2011 Ph. D. Dissertation (Pennsylvania State: The Pennsylvania State University)
[41]	Labguerie P, Harb M, Baraille I, Rrat M 2010 Phys. Rev. B 81 1718
[42]	Mohammadou M, Yves N, Bartolomeo C, Ross B, Roberto D 2005 J. Phys-Condens. Mat. 17 535
[43]	Labguerie P, Pascale F, Mrawa M, Zicovich-Wilson C, Makhouki N, Dovesi R 2005 Phys. Condens. Mat. 43 453

Cited By

[1]	Rong L M, Yang M H, Cai G R, Ji H, Li W, Yang Y 2006 Integr. Ferroelectr. 80 289
[2]	Zhang Q, Qu M, Sheng J G 2005 Piezoelectr. Acoustoopt. 27 21 (in Chinese) [张强, 瞿敏, 沈建国 2005 压电与声光 27 21]
[3]	Lu Q, Luo L H, Huang Z Z, Cheng L, Song F S 2008 China Ceramics. 44 49 (in Chinese) [卢泉, 罗凌虹, 黄祖志, 程亮, 宋福生 2008 中国陶瓷 44 49]
[4]	Hang W, Zhou L B, Shimizu J, Yamamoto T, Yuan J L 2012 Eng. Mater. 523 7
[5]	Hall D A 2001 J. Mater. Sci. 36 4575
[6]	Wu W, Greve D W, Oppenheim I J 2008 Proceedings of IEEE International Ultrasonics Symposium Beijing, China, Nov. 2-5, 2008 p1018
[7]	Hempel J, Zukowski E, Berndt M, Reindl L M, Wilde J 2012 Proceedings of 4th Electronic System-Integration Technology Conference (Estc) Amsterdam, America, Sept. 17-22, 2012 p4644
[8]	Zhang S, Wu F Q, Wu W D 2008 Acta Phys. Sin. 57 5020 (in Chinese) [张姗, 吴福全, 吴闻迪 2008 57 5020]
[9]	Zhu H B, Wu Z B, Liu G Q, Xi K, Li S S, Dong Y Y 2013 Acta Phys. Sin. 62 014205 (in Chinese) [朱华兵, 吴正斌, 刘国强, 席奎, 李闪闪, 董洋洋 2013 62 014205]
[10]	Pastureaud T, Solal M, Biasse B, Aspar B, Briot J B, Daniau W, Steichen W, Lardat R, Laude V, Laens A, Friedt J M, Ballandras S 2007 IEEE Trans. Ultrason. Ferr. 54 870
[11]	Liu T, Yu K X, Wang P 2010 P. Soc. Photo-Opt. Ins. 7658 78
[12]	Reinhardt A, Benaissa L, David J B, Lamard N, Kovacova V, Boudou N, Defas E 2014 Proceedings of 2014 IEEE International Ultrasonics Symposium (Ius) Chicago, America, Sept. 3-6, 2014 p773
[13]	Strossner U, Peters A, Mlynek J, Schiller S, Meyn J P, Wallenstein R 1999 Opt. Lett. 24 1602
[14]	Sheem S K, Burns W K, Milton A F 1978 Opt. Lett. 3 76
[15]	Tan Y Q 2014 Ph. D. Dissertation (Jinan: Shandong University) (in Chinese) [谭永强 2014 博士学位论文(济南: 山东大学)]
[16]	He X K, Zeng L B, Wu Q S, Zhang L Y, Zhu K, Liu Y L 2012 Chin. Phys. B 21 067081-1
[17]	Schiopu P, Chilibon I, Grosu N, Craciun A 2015 Proceedings of The 7th International Conference on Advanced Topics in Optoelectronics, Microelectronics and Nanotechnologies Constanta, Romania, Aug. 21-24, 2014 p49
[18]	Lukyanov D, Shevchenko S, Kukaev A, Filippova E, Khivrich M 2015 Procedings of 2014 International Conference on Mechanical Engineering, Automation and Control Systems (Meacs) Tomsk, Russia, Oct. 16-18, 2014 p389
[19]	Boudin S, Lii K H 1998 Acta Crystallogr. C 54 5
[20]	Xu G, Li J, Guo Y, Han S, Wang J 2010 Cryst. Res. Technol. 45 600
[21]	Yamanouchi K, Kotani K, Odagawa H, Cho Y S 2000 Jpn. J. Appl. Phys. 39 3032
[22]	Xu G G 2009 Ph. D. Dissertation (Jinan: Shandong University) (in Chinese) [徐国纲 2009 博士学位论文(济南: 山东大学)]
[23]	Guo Y J 2009 Ph. D. Dissertation (Jinan: Shandong University) (in Chinese) [郭永解 2013 博士学位论文(济南: 山东大学)]
[24]	Ren J, Ma Z, He C, Sa R, Li Q, Wu K 2015 Comp. Mater. Sci. 106 1
[25]	Gao Y N, Sun W, Huang W Q, Wu C, Lu G W 2013 J. Synthetic Crystals 9 1767 (in Chinese) [高亚南, 孙为, 黄文奇, 吴冲, 卢贵武 2013 人工晶体学报 9 1767]
[26]	Wen B, Shao T J, Melnik R, Kawazoe Y, Tian Y J 2013 J. Appl. Phys. 113 103501
[27]	Zhang W, Chen Q Y, Zeng Z Y, Cai L C 2015 Chin. Phys. B 24 107101
[28]	Li Z L, Cheng X L 2014 Chin. Phys. B 23 046201
[29]	Sang D D, Wang Q L, Hang C, Chen K, Pan Y W 2015 Chin. Phys. B 24 077104
[30]	Peng J H, Zeng Q F, Xie C W, Zhu K J, Tan J H 2015 Acta Phys. Sin. 64 236102 (in Chinese) [彭军辉, 曾庆丰, 谢聪伟, 朱开金, 谭俊华 2015 64 236102]
[31]	Shao T J, Wen B, Melnik R, Yao S, Kawazoe Y, Tian Y J 2012 J. Appl. Phys. 111 083525
[32]	Wang J F, Chen W Z, Jiang Z Y, Zhang X D, Si L 2012 Chin. Phys. B 21 077102
[33]	Li Q, Huang D H, Cao Q L, Wang F H, Cai L C, Zhang X L, Jing G Q 2012 Chin. Phys. B 21 127102
[34]	Zhai D, Wei Z, Feng Z F, Shao X H, Zhang P 2014 Acta Phys. Sin. 20 206501
[35]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys-Condens. Mat. 14 2717
[36]	Huang W Q, Yang H 2010 Proceedings of the 7th National Conference on Chinese Functional Materials and Applications Changsha, China, October 15-18, 2010 p1085
[37]	Zhou G G, Lu G W, Wu C, Huang W Q, Yang H 2012 Mater. Sci. Tecno. 560 66
[38]	Qiu B B, Lu G W, Jiao Y Q, Wu C, Zhou G G, Feng C, Hung W Q, Yang H 2011 J. Alloy. Compd. 509 5789
[39]	Guo Y J, Li J, Wang J Y, Han S J, Wang Y Z 2011 J. Chin. Ceram. Soc. 39 1339 (in Chinese) [郭永解, 李静, 王继扬, 韩树娟, 王永政 2011 硅酸盐学报 39 1339]
[40]	Ganeshan S 2011 Ph. D. Dissertation (Pennsylvania State: The Pennsylvania State University)
[41]	Labguerie P, Harb M, Baraille I, Rrat M 2010 Phys. Rev. B 81 1718
[42]	Mohammadou M, Yves N, Bartolomeo C, Ross B, Roberto D 2005 J. Phys-Condens. Mat. 17 535
[43]	Labguerie P, Pascale F, Mrawa M, Zicovich-Wilson C, Makhouki N, Dovesi R 2005 Phys. Condens. Mat. 43 453

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