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First-principles study of structural, elastic, and thermodynamic properties of ZrHf alloy |
| Wei Zhao (韦昭)a, Zhai Dong (翟东)a, Shao Xiao-Hong (邵晓红)a, Lu Yong (鲁勇)b, Zhang Ping (张平)b |
a College of Science, Beijing University of Chemical Technology, Beijing 100029, China;
b Institute of Applied Physics and Computational Mathematics, Beijing 100088, China |
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Abstract Structural parameters, elastic constants, and thermodynamic properties of ordered and disordered solid solutions of ZrHf alloys are investigated through first-principles calculations based on density-functional theory (DFT). The special quasi-random structure (SQS) method is used to model the disordered phase as a single unit cell, and two lamella structures are generated to model the ordered alloys. Small strains are applied to the unit cells to measure the elastic behavior and mechanical stability of ZrHf alloys and to obtain the independent elastic constants by the stress-strain relationship. Phonon dispersions and phonon density of states are presented to verify the thermodynamic stability of the considered phases. Our results show that both the ordered and disordered phases of ZrHf alloys are structurally stable. Based on the obtained phonon frequencies, thermodynamic properties, including Gibbs free energy, entropy, and heat capacity, are predicted within the quasi-harmonic approximation. It is verified that there are no obvious differences in energy between ordered and disordered phases over a wide temperature range.
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Received: 26 July 2014
Revised: 19 December 2014
Accepted manuscript online:
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PACS:
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31.15.A-
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(Ab initio calculations)
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62.20.-x
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(Mechanical properties of solids)
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63.20.-e
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(Phonons in crystal lattices)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 51102009) and the Long-Term Subsidy Mechanism from the Ministry of Finance and the Ministry of Education of China. |
Corresponding Authors:
Shao Xiao-Hong, Zhang Ping
E-mail: shaoxh@mail.buct.edu.cn;zhangping@iapcm.ac.cn
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Cite this article:
Wei Zhao (韦昭), Zhai Dong (翟东), Shao Xiao-Hong (邵晓红), Lu Yong (鲁勇), Zhang Ping (张平) First-principles study of structural, elastic, and thermodynamic properties of ZrHf alloy 2015 Chin. Phys. B 24 043102
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| [1] |
Spink D 1961 Ind. Eng. Chem. 53 97
|
| [2] |
Dai Y, Yang L, Nie J, Fan K, Peng S, Long X, Zhou X, Bing W, Zu X and Gao F 2013 J. Alloys Compd. 581 404
|
| [3] |
Liu Y, Wang G, Wang J and Kang Z 2013 J. Alloys Compd. 555 381
|
| [4] |
Huang G, Long X, Peng S, Liang J and Yang B 2011 J. Fusion Energy 30 7
|
| [5] |
Zhou Y and Cheng Y S 2004 Health Phys. 86 155
|
| [6] |
Bittermann H and Rogl P 2002 J. Phase Equilib. 23 218
|
| [7] |
Lowther J E 2005 J. Phys. Chem. Solids 66 1064
|
| [8] |
Abriata J P, Bolcich J C and Peretti H A 1982 J. Phase Equilib. 3 29
|
| [9] |
Levy O, Hart G L and Curtarolo S 2010 Acta Mater. 58 2887
|
| [10] |
Sanchez J M, Ducastelle F and Gratias D 1984 Physica A 128 334
|
| [11] |
Zunger A, Wei S, Ferreira L G and Bernard J E 1990 Phys. Rev. Lett. 65 353
|
| [12] |
Shin D, Arr O Yave R, Liu Z and van de Walle A 2006 Phys. Rev. B 74 24204
|
| [13] |
Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
|
| [14] |
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
| [15] |
Fast L, Wills J M, Johansson B and Eriksson O 1995 Phys. Rev. B 51 17431
|
| [16] |
Hill R 1952 Proc. Phys. Soc. Lond. Sect. A 65 349
|
| [17] |
Siegel A, Parlinski K and Wdowik U D 2006 Phys. Rev. B 74 104116
|
| [18] |
Sun X W, Zhang X Y, Zhang S H, Zhu Y, Wang L M, Zhang S L, Na M Z and Liu R P 2013 Chin. Phys. B 22 107105
|
| [19] |
Huang S, Zhang C H, Sun J and Shen J 2013 Chin. Phys. B 22 083401
|
| [20] |
Wang J F, Chen W Z, Jiang Z Y, Zhang X D and Si L 2012 Chin. Phys. B 21 077102
|
| [21] |
Li Q, Huang D H, Cao Q L, Wang F H, Cai L C, Zhang X L and Jing F Q 2012 Chin. Phys. B 21 127102
|
| [22] |
Momma K and Izumi F 2011 J. Appl. Crystallogr. 44 1272
|
| [23] |
Wang B, Li W and Zhang P 2012 J. Nucl. Mater. 420 501
|
| [24] |
Lu Y and Zhang P 2014 Comp. Mater. Sci. 82 5
|
| [25] |
Huang X, Zhang X, Zhang S, Zhu Y, Sa B, Ning J and Liu R 2014 Sci. Adv. Mater. 6 659
|
| [26] |
van de Walle A, Tiwary P, de Jong M, Olmsted D L, Asta M, Dick A, Shin D, Wang Y, Chen L Q and Liu Z K 2013 Calphad 42 13
|
| [27] |
Denton A R and Ashcroft N W 1991 Phys. Rev. A 43 3161
|
| [28] |
Gonze X and Lee C 1997 Phys. Rev. B 55 10355
|
| [29] |
Togo A, Oba F and Tanaka I 2008 Phys. Rev. B 78 134106
|
| [30] |
Thibon I, Ansel D and Gloriant T 2009 J. Alloys Compd. 470 127
|
| [31] |
Kittel C 1971 Introduction to Solid State Physics (New York: Wiley)
|
| [32] |
Donohue J 1974 Structures of the Elements (New York: Wiley)
|
| [33] |
Fisher E S and Renken C J 1964 Phys. Rev. 135 A482
|
| [34] |
Zhang S, Zhu Y, Zhang X, Zhang S, Qi L and Liu R 2010 Comp. Mater. Sci. 50 179
|
| [35] |
Zhang S, Zhang X, Zhu Y, Zhang S, Qi L and Liu R 2012 Comp. Mater. Sci. 61 42
|
| [36] |
Brandes E A 1983 Smithells Metals Reference Book (Stoneham: Butterworth Publishers)
|
| [37] |
Zhao Y, Zhang J, Pantea C, Qian J, Daemen L L, Rigg P A, Hixson R S, Gray G T, Yang Y, Wnag L, Wang Y and Uchida T 2005 Phys. Rev. B 71 184119
|
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