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Phase transition, structural and thermodynamic properties of Mg2Si polymorphs |
Yu Ben-Hai(余本海) and Chen Dong(陈东)† |
College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China |
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Abstract The plane-wave pseudo-potential method within the framework of first principles is used to investigate the structural and elastic properties of Mg2Si in its intermediate pressure (Pnma) and high pressure phases (P63/mmc). The lattice constants, the band structures. The bulk moduli of the Mg2Si polymorphs are presented and discussed. The phase transition from anti-cotunnite to Ni2In-type Mg2Si is successfully reproduced using a vibrational Debye-like model. The phase boundary can be described as P=24.02994+3.93×10-3T-4.66816×10-5T2-2.2501×10-9T3+2.33786×1011T4. To complete the fundamental characteristics of these polymorphs we have analysed thermodynamic properties, such as thermal expansion and heat capacity, in a pressure range of 0--40 GPa and a temperature range of 0--1300 K. The obtained results tend to support the available experimental data and other theoretical results. Therefore, the present results indicate that the combination of first principles and a vibrational Debye-like model is an efficient scheme to simulate the high temperature behaviours of Mg2Si.
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Received: 14 August 2010
Revised: 16 September 2010
Accepted manuscript online:
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PACS:
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05.70.Fh
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(Phase transitions: general studies)
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65.40.Ba
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(Heat capacity)
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71.15.Dx
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(Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction))
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73.20.At
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(Surface states, band structure, electron density of states)
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Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11005088 and 11047186), the Basic and Advanced Technology of Henan Province, China (Grant No. 102300410241), and the Science and Technology of Henan Province, China (Grant No. 082300410050). |
Cite this article:
Yu Ben-Hai(余本海) and Chen Dong(陈东) Phase transition, structural and thermodynamic properties of Mg2Si polymorphs 2011 Chin. Phys. B 20 030508
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[1] |
Okubo M, Ohishi T, Mishina A, Yanmauchi I, Udono H, Suemasu T, Matsuyama T and Tatsuoka H 2007 Thin Solid Films 515 8268
|
[2] |
Saravanan R and Robert M C 2009 J. Alloys Compd. 479 26
|
[3] |
Akasaka M, Lida T, Matsumoto A, Yamanaka K, Takanashi Y, Imai T and Hamada N 2008 J. Appl. Phys. 104 013703
|
[4] |
Peng H, Wang C L, Li J C, Wang H C and Wang M X 2010 Acta Phys. Sin. 59 4123 (in Chinese)
|
[5] |
Nolas G S, Wang D and Beekman M 2007 Phys. Rev. B 76 235204
|
[6] |
Baleva M, Zlateva G, Atanassov A, Abrashev M and Goranova E 2005 Phys. Rev. B 72 115330
|
[7] |
Tani J I and Kido H 2008 Intermetallics 16 418
|
[8] |
Hachiya K, Goto T and Hagiwara R 2007 Electrochim. Acta 53 46
|
[9] |
Chen Q, Xie Q, Yan W, Yang C and Zhao F 2008 Sci. China Ser. G 38 825 (in Chinese)
|
[10] |
Yu Z, Xie Q, Xiao Q and Zhao K 2009 Acta Phys. Sin. bf 58 6889 (in Chinese)
|
[11] |
Li C, Wu Y, Li H and Liu X 2009 J. Alloys Compd. 477 212
|
[12] |
Zhao Y, Qin M J, Dou S X, Ionescu M and Munroe P 2006 J. Appl. Phys. 99 08M503
|
[13] |
Wang X, Wang Y, Zou J, Zhang T, Mei Z, Guo Y, Xue Q, Du X, Zhang X, Han X and Zhang Z 2009 Chin. Phys. B 18 3079
|
[14] |
Kunc K, Loa I and Syassen K 2008 Phys. Rev. B 77 94110
|
[15] |
Duan Y H and Sorescu D C 2009 Phys. Rev. B 79 014301
|
[16] |
Lazicki A, Yoo C S, Evans W J and Pickett W E 2006 Phys. Rev. B 73 184120
|
[17] |
Kunc K, Loa I, Grzechnik A and Syassen K 2005 Phys. Status Solidi (b) 242 1857
|
[18] |
Cannon P and Conlin E T 1964 Science 145 487
|
[19] |
Hao J, Zou B, Zhu P, Cao C, Li Y, Liu D, Wang K, Lei W, Cui Q and Zou G 2009 Solid State Commun. 149 689
|
[20] |
Liu N N, Song R B and Du D W 2009 Chin. Phys. B 18 1979
|
[21] |
Gerstein B C, Jelinek F J, Habenschuss M, Schickell W D, Mullaly J R and Chung P L 1967 J. Chem. Phys. 47 2109
|
[22] |
Tani J I and Kido H 2008 Comput. Mater. Sci. 42 531
|
[23] |
Wang H, Jin H, Chu W and Guo Y 2010 J. Alloys Compd. bf 499 68
|
[24] |
Yu F, Sun J X, Yang W, Tian R G and Ji G F 2010 Solid State Commun. 150 620
|
[25] |
Yu B H, Chen D, Tang Q B, Wang C L and Shi D H 2010 J. Phys. Chem. Solids 71 758
|
[26] |
Giannozzi P, Baroni S, Bonini N, et al. 2009 J. Phys.: Condens. Matter 21 395502
|
[27] |
Vanderbilt D 1990 Phys. Rev. B 41 7892
|
[28] |
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
[29] |
Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
|
[30] |
Baroni S, Gironcoli S De, Corso A D and Giannozzii P 2001 it Rev. Mod. Phys. bf73 515
|
[31] |
Blanco M A, Francisco E and Luavna V 2004 Comput. Phys. Commun. 158 57
|
[32] |
Murnaghan F D 1944 Proc. Natl. Acad. Sci. U. S. A. bf 30 244
|
[33] |
Peng F, Liu Q, Fu H Z and Yang X D 2009 Solid State Commun. 149 56
|
[34] |
Chen D, Chen J D, Zhao L H, Wang C L, Yu B H and Shi D H 2009 Chin. Phys. B 18 738
|
[35] |
Chen Q, Xie Q, Yang C H and Zhao F J 2009 Acta Opt. Sin. 29 229 (in Chinese)
|
[36] |
Baranek P, Schamps J and Noiret I 1997 J. Phys. Chem. B 101 9147
|
[37] |
Baranek P and Schamps J 1999 J. Phys. Chem. B 103 2601
|
[38] |
Kalarasse F and Bennecer B 2008 J. Phys. Chem. Solids 69 1775
|
[39] |
Aymerich F and Mula G 1970 Phys. Status Solidi 42 697
|
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