CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
Prev
Next
|
|
|
First-principle investigation on the thermodynamics of X2N2O (X= C, Si, Ge) compounds |
Qing-Yun Xiong(熊青云)1, Qi-Xia Shen(沈启霞)2, Rui-Zi Li(李蕊子)1, Jiang Shen(申江)1, Fu-Yang Tian(田付阳)1 |
1. Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083, China; 2. Department of Mathematics and Physics, Zhengzhou University of Science and Technology, Zhengzhou 450064, China |
|
|
Abstract The structures under different pressures, elastic properties, electronic structures and lattice vibrations of the X2N2O (X= C, Si, Ge) compounds are investigated by using the first-principle method. Based on the phonon density of state, the thermodynamic properties of the present compounds are studied under different pressures and at different temperatures. The structural parameters including the bond lengths and bond angles are in agreement with available experimental measurements and theoretical calculations. We employ the elastic theory to calculate the nine independent elastic constants (Cij) and the derived elastic moduli (B, G, E, v). Results indicate that these X2N2O (X= C, Si, Ge) compounds are mechanically stable and show the brittle behaviors. The electronic properties of the present compounds are analyzed by using the band structure and density of states. The phonon dispersion calculations imply that the present compounds are dynamically stable. Based on the quasi-harmonic approximation, the calculations of the specific heat indicate that the temperature in a range of 0 K-1500 K and pressure in a range of 0 GPa-40 GPa have a large effect on the thermal quantities of Ge2N2O, compared with on those of the C2N2O and Si2N2O compounds.
|
Received: 26 July 2015
Revised: 05 November 2015
Accepted manuscript online:
|
PACS:
|
62.20.de
|
(Elastic moduli)
|
|
64.70.qd
|
(Thermodynamics and statistical mechanics)
|
|
74.20.Pq
|
(Electronic structure calculations)
|
|
Fund: Project supported by the Fundamental Research Funds for the Central Universities, China (Grant No. FRF-TP-14-029Al). |
Corresponding Authors:
Fu-Yang Tian
E-mail: tfy123@126.com
|
Cite this article:
Qing-Yun Xiong(熊青云), Qi-Xia Shen(沈启霞), Rui-Zi Li(李蕊子), Jiang Shen(申江), Fu-Yang Tian(田付阳) First-principle investigation on the thermodynamics of X2N2O (X= C, Si, Ge) compounds 2016 Chin. Phys. B 25 026501
|
[1] |
Wu S J and Li X M 2012 Metall. Mater. Trans. A-Phys. Metall. Mater. Sci. 43 4859
|
[2] |
Tong Q F, Wang J Y, Li Z P and Zhou Y C 2007 J. Eur. Ceram. Soc. 28 1227
|
[3] |
Ding Y 2012 Physica B 407 2190
|
[4] |
Ohoashi M, Tabata H and Kanzaki S 1991 J. Am. Ceram. Soc. 74 109
|
[5] |
Srinivasa S R and Cariz L 1975 J. Appl. Cryst. 12 511
|
[6] |
Wang SQ and Yan Y H 1998 China Ceramics 34 42
|
[7] |
Tong Q F,Wang J Y, Li Z P and Zhou Y C 2007 J. Eur. Ceram. Soc. 27 4767
|
[8] |
Takarabe K, Sougawa M, Kariyazaki H and Sueoka K 2012 J. Appl. Phys. 112 013537
|
[9] |
Jorgensen J D and Srinivasa S R 1979 Acta Cryst. B 35 141
|
[10] |
Ivanovskii A L, Medvedeva N I, Kontsevoi O Yu and Shveikin G P 2000 Phys. Stat. Sol. 221 647
|
[11] |
Ching W Y 1981 Phys. Rev. B 24 5788
|
[12] |
Ding Y C, Chen M, Gao X Y and Jiang M H 2012 Chin. Phys. B 21 067101
|
[13] |
Ohashi M, Nakamura K, Hirao K, Toriyama M and Kanzaki S 1997 Ceramics International 23 27
|
[14] |
Wu S J and Li X M 2013 Int. Journal of Refractory Metals and Hard Materials 36 97
|
[15] |
Srinivasa S, Cartz L, Jorgensen J D, Worlton T G, Beyerlein R and Billy M 1977 J. Appl. Cryst. 10 167
|
[16] |
Haines J and Santoro M 2008 Phys. Rev. B 77 144206
|
[17] |
Song W B, Wang J Q, Li Z Y, Liu X S, Yuan B H and Liang E J 2014 Chin. Phys. B 23 66501
|
[18] |
Wu M M, Peng J, Zu Y, Liu R D, Hu Z B, Liu Y T and Chen D F 2012 Chin. Phys. B 21 116102
|
[19] |
Yang Z J, Li J, Linghu R F, Cheng X L and Yang X D 2013 J. Alloys Compd. 574 573
|
[20] |
Yang Z J, Tang L. Guo A M, Cheng X L, Zhu Z H and Yang X D 2013 J. Appl. Phys. 114 083506
|
[21] |
Yang Z J,Li J, Linghu R F, Song X S, Cheng X L, Zhu Z H and Yang X D 2013 Eur. Phys. J. B 86
|
[22] |
Yuan B H, Yuan H L, Song W B, Liu X S, Cheng Y G, Chao M J and Liang E J 2014 Chin. Phys. Lett. 31 076501
|
[23] |
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.: Condens. Matter 14 2717
|
[24] |
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
[25] |
Hill R 1952 Proc. Phys. Soc. A 65 349
|
[26] |
Baroni S, Gironcoli S de and Corso A D 2001 Rev. Mod. Phys 73 515
|
[27] |
Goumri-Said S, Kanoun-Bouayed N, Reshak A H and Kanoun M B 2012 Comput. Mater. Sci. 53 158
|
[28] |
Idrestedt I and Brosset C 1964 Acta Chemica Scandinavica 18 1879
|
[29] |
Liu B, Wang J Y, Li F Z, Tong Q F and Zhou Y C 2009 J. Phys. Chem. Solids 70 982
|
[30] |
Boch P and Glandus J C 1979 J. Mater. Sci. 14 379
|
[31] |
Yang Z J, Li J, Linghu R F, Cheng X L and Yang X D 2013 J. Alloys Compd. 551 435
|
[32] |
Xiao B, Feng J, Zhou C T, Jiang Y H and Zhou R 2011 J. Appl. Phys. 109 023507
|
[33] |
Yan H Y, Zhang M G, Huang D H and Qun W 2013 Solid State Sci. 18 17
|
[34] |
Gu X J, McDermott A G, Poon S J and Shiflet G J 2006 Appl. Phys. Lett. 88 211905
|
No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|