First principles study of stability, mechanical, and electronic properties of chromium silicides

doi:10.1088/1674-1056/27/10/107102

中国物理B ›› 2018, Vol. 27 ›› Issue (10): 107102-107102.doi: 10.1088/1674-1056/27/10/107102

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

First principles study of stability, mechanical, and electronic properties of chromium silicides

Bo Ren(任博), De-Hong Lu(卢德宏), Rong Zhou(周荣), De-Peng Ji(姬德朋), Ming-Yu Hu(胡明钰), Jing Feng(冯晶)

Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China

收稿日期:2018-05-17 修回日期:2018-07-03 出版日期:2018-10-05 发布日期:2018-10-05
通讯作者: De-Hong Lu E-mail:ldhongkust@126.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 51265019).

First principles study of stability, mechanical, and electronic properties of chromium silicides

Bo Ren(任博), De-Hong Lu(卢德宏), Rong Zhou(周荣), De-Peng Ji(姬德朋), Ming-Yu Hu(胡明钰), Jing Feng(冯晶)

Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China

Received:2018-05-17 Revised:2018-07-03 Online:2018-10-05 Published:2018-10-05
Contact: De-Hong Lu E-mail:ldhongkust@126.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51265019).

摘要/Abstract

摘要：

Through the first principles calculations, the chemical stability, mechanical, and electronic properties of chromium silicides are predicted. Estimating enthalpies and binding energies, density state density and electron density distribution are combined to analyse the thermodynamic stability and physical properties of chrome-silicon binary compounds. The chromium silicide includes Cr₃Si, Cr₅Si₃, CrSi, and CrSi₂. The chemical stability and the information about electronic structure, mechanical properties, Debye temperature, and anisotropy properties are obtained by density functional theory and Debye quasi-harmonic approximation. Meanwhile, the calculation of elastic modulus shows that Cr₃Si has the highest body modulus value (251 GPa) and CrSi₂ possesses the highest shear modulus (169.5 GPa) and Young's modulus (394.9 GPa). In addition, the Debye temperature and the speed of sound of these Cr-Si compounds are also calculated. Since the calculated bulk modulus is different from Young's modulus anisotropy index, and also different from Young's modulus of a three-dimensional surface shape, the different mechanical anisotropies of all the compounds are obtained.

关键词: density functional theory, electronic structures, mechanical properties, anisotropy

Abstract:

Key words: density functional theory, electronic structures, mechanical properties, anisotropy

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

71.15.Mb

71.23.-k (Electronic structure of disordered solids) 62.20.-x (Mechanical properties of solids) 75.30.Gw (Magnetic anisotropy)

任博, 卢德宏, 周荣, 姬德朋, 胡明钰, 冯晶. First principles study of stability, mechanical, and electronic properties of chromium silicides[J]. 中国物理B, 2018, 27(10): 107102-107102.

Bo Ren(任博), De-Hong Lu(卢德宏), Rong Zhou(周荣), De-Peng Ji(姬德朋), Ming-Yu Hu(胡明钰), Jing Feng(冯晶). First principles study of stability, mechanical, and electronic properties of chromium silicides[J]. Chin. Phys. B, 2018, 27(10): 107102-107102.

参考文献 53

[1]	Mattheiss L 1991 Phys. Rev. B 43 12549 doi: 10.1103/PhysRevB.43.12549
[2]	Shah D, Berczik D, Anton D and Hecht R 1992 Mater. Sci. Eng. A 155 45 doi: 10.1016/0921-5093(92)90311-N
[3]	Qian-Gang F, He-Jun L, Xiao-Hong S, Xiao-Ling L, Ke-Zhi L and Min H 2006 Appl. Surf. Sci. 252 3475 doi: 10.1016/j.apsusc.2005.05.018
[4]	Yeh C L and Lin J Z 2013 Intermetallics 33 126 doi: 10.1016/j.intermet.2012.10.008
[5]	Duan G and Wang H M 2002 Scr. Mater. 46 107 doi: 10.1016/S1359-6462(01)01208-8
[6]	Okamoto H 2001 J. Phase Equilibria 22 593 doi: 10.1007/s11669-001-0089-8
[7]	Du Y and Schuster J C 2000 J. Phase Equilibria 21 281 doi: 10.1361/105497100770340066
[8]	Chen H, Du Y and Schuster J C 2009 Calphad 33 211 doi: 10.1016/j.calphad.2008.05.005
[9]	Krijn M and Eppenga R 1991 Phys. Rev. B 44 9042 doi: 10.1103/PhysRevB.44.9042
[10]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.-Condes. Matter 14 2717 doi: 10.1088/0953-8984/14/11/301
[11]	Gao S, Xiang H, Xu B, Xia Y D, Yin J and Liu Z G 2016 Chin. Phys. Lett. 33 083101 doi: 10.1088/0256-307X/33/8/083101
[12]	Liu G, Liu S B, Xu B, Ouyang C Y and Song H Y 2015 J. Appl. Phys. 112 666
[13]	Gokhale A B and Abbaschian G J 1987 J. Phase Equilibria 8 474 doi: 10.1007/BF02893156
[14]	Macdonald A H 1978 Phys. Rev. B 18 5897 doi: 10.1103/PhysRevB.18.5897
[15]	Haiyang Z and Shunle D 2013 Chin. Phys. Lett. 30 43102 doi: 10.1088/0256-307X/30/4/043102
[16]	Pan L J, Zhang J, Chen W G and Tang Y N 2015 Chin. Phys. Lett. 32 036101 doi: 10.1088/0256-307X/32/3/036101
[17]	Cui S and Jung I H 2017 J. Alloys Compd. 708 887 doi: 10.1016/j.jallcom.2017.03.042
[18]	Zhou S, Xie Q, Yan W and Chen Q 2009 Sci. Chin.-Phys. Mech. Astron. 52 46 doi: 10.1007/s11433-009-0003-7
[19]	Chart T G 2013 Met. Sci. 9 504
[20]	Jauch W, Schultz A J and Heger G 1987 J. Appl. Crystallogr. 20 117 doi: 10.1107/S002188988708703X
[21]	Ma J, Gu Y, Shi L, Chen L, Yang Z and Qian Y 2004 J. Alloys Compd. 376 176 doi: 10.1016/j.jallcom.2003.12.015
[22]	Meschel S V and Kleppa O J 1998 J. Alloys Compd. 267 128 doi: 10.1016/S0925-8388(97)00528-8
[23]	Jurisch M and Behr G 1979 Acta Phys. Acad. Sci. Hung. 47 201 doi: 10.1007/BF03156527
[24]	Coughanowr C A, Ansara I and Lukas H L 1994 Calphad-Comput. Coupling Ph. Diagrams Thermochem. 18 125 doi: 10.1016/0364-5916(94)90023-X
[25]	Dai Y Y, Li Y, Peng S M, Long X G, Fei G and Xiaotao Z U 2010 Chin. Phys. Lett. 27 42
[26]	Song Y J, Zhang Q H, Shen X, Ni X D, Yao Y and Yu R C 2014 Chin. Phys. Lett. 31 017501 doi: 10.1088/0256-307X/31/1/017501
[27]	Huang L T, Chen Z, Wang Y X and Lu Y L 2017 Chin. Phys. B 26 103103 doi: 10.1088/1674-1056/26/10/103103
[28]	Xie X D, Hao Y Y, Zhang R G and Wang B J 2012 Acta Phys. Sin. 61 855 (in Chinese)
[29]	Raheleh, Pilevar, Shahri, Arsalan and Akhtar 2017 Chin. Phys. B 26 093107 doi: 10.1088/1674-1056/26/9/093107
[30]	Chong X Y, Jiang Y H, Zhou R and Feng J 2014 Comput. Mater. Sci. 87 19 doi: 10.1016/j.commatsci.2014.01.054
[31]	Feng J, Xiao B, Chen J, Du Y, Yu J and Zhou R 2011 Mater. 32 3231 doi: 10.1016/j.matdes.2011.02.043
[32]	Wen M and Wang C Y 2017 Chin. Phys. B 26 093106 doi: 10.1088/1674-1056/26/9/093106
[33]	Wu Z J, Zhao E J, Xiang H P, Hao X F, Liu X J and Meng J 2007 Phys. Rev. B 054115
[34]	Patil S K R, Khare S V, Tuttle B R, Bording J K and Kodambaka S 2006 Phys. Rev. B 73 4118
[35]	Bei H, George E P and Pharr G M 2004 Scr. Mater. 51 875 doi: 10.1016/j.scriptamat.2004.07.001
[36]	Nakamura M 1994 Metall. Mater. Trans. A 25 331 doi: 10.1007/BF02647978
[37]	Hermet P, Khalil M, Viennois R, Beaudhuin M, Bourgogne D and Ravot D 2015 RSC Adv. 5 19106 doi: 10.1039/C4RA15576A
[38]	Zhang X, Wang Z and Qiao Y 2011 Acta Mater. 59 5584 doi: 10.1016/j.actamat.2011.05.033
[39]	Zhou W, Liu L, Li B, Wu P and Song Q 2009 Comput. Mater. Sci. 46 921 doi: 10.1016/j.commatsci.2009.04.044
[40]	Zinoveva G P, Andreeva L P and Geld P V 1974 Phys. Status Solidi 23 711 doi: 10.1002/pssa.2210230244
[41]	Hill R W 1952 Proc. Phys. Soc. 65 349 doi: 10.1088/0370-1298/65/5/307
[42]	Xiao B, Feng J, Zhou C T, Jiang Y H and Zhou R 2011 J. RSC Adv. 109 083521
[43]	Chong X, Jiang Y, Zhou R and Feng J 2014 RSC Adv. 4 44959 doi: 10.1039/C4RA07543A
[44]	Wang J and Sun J 2010 Phys. Status Solidi 247 921
[45]	Feng J, Xiao B, Zhou R, Pan W and Clarke D R 2012 Acta Mater. 60 3380 doi: 10.1016/j.actamat.2012.03.004
[46]	Anderson O L 1963 J. Phys. Chem. Solids 24 909 doi: 10.1016/0022-3697(63)90067-2
[47]	Li Y, Gao Y, Xiao B, Min T, Fan Z, Ma S and Xu L 2010 J. Alloys Compd. 502 28 doi: 10.1016/j.jallcom.2010.04.184
[48]	Liu Y Z, Jiang Y H, Zhou R and Feng J 2014 J. Alloys Compd. 582 500 doi: 10.1016/j.jallcom.2013.08.045
[49]	Feng J, Xiao B, Wan C L, Qu Z X, Huang Z C, Chen J C, Zhou R and Pan W 2011 Acta Mater. 59 1742 doi: 10.1016/j.actamat.2010.11.041
[50]	Guechi A, Merabet A, Chegaar M, Bouhemadou A and Guechi N 2015 J. Alloys Compd. 623 219 doi: 10.1016/j.jallcom.2014.10.114
[51]	Feng J, Xiao B, Zhou R and Pan W 2013 Acta Mater. 61 7364 doi: 10.1016/j.actamat.2013.08.043
[52]	Sun L, Gao Y, Xiao B, Li Y and Wang G 2013 J. Alloys Compd. 579 457 doi: 10.1016/j.jallcom.2013.06.119
[53]	Panda K B and Chandran K S R 2006 Acta Mater. 54 1641 doi: 10.1016/j.actamat.2005.12.003

First principles study of stability, mechanical, and electronic properties of chromium silicides

First principles study of stability, mechanical, and electronic properties of chromium silicides

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