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High-temperature thermodynamics of silver:Semi-empirical approach |
R H Joshi1, B Y Thakore1, P R Vyas2, A R Jani3, N K Bhatt4 |
1. Department of Physics, Sardar Patel University, Vallabh Vidyanagar 388120, India; 2. Department of Physics, School of Sciences, Gujarat University, Ahmedabad 380009, India; 3. Sardar Patel Center for Science and Technology, Vallabh Vidyanagar 388120, India; 4. Department of Physics, M. K. Bhavnagar University, Bhavnagar 364001, India |
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Abstract We report high-temperature thermodynamics for fcc silver by combining ab initio phonon dynamics to empirical quadratic temperature-dependent term for anharmonic part of Helmholtz free energy.The electronic free energy is added through an interpolation scheme,which connects ambient condition free electron gas model to Thomas-Fermi results. The present study shows good agreement with experimental and reported findings for several thermal properties,and the discrepancy observed in some caloric properties is addressed.The decreases in the product of volume thermal expansion coefficient and isothermal bulk modulus and in the constant volume anharmonic lattice specific heat at high temperature are the clear evidences of proper account of anharmonicity.The present study also reveals that T2-dependent anharmonic free energy is sufficient for correct evaluation of thermal pressure and conventional Grüneisen parameter.We observe that the intrinsic phonon anharmonicity starts dominating above characteristic temperature,which is attributed to higher order anharmonicity and can be related to higher order potential derivatives.We conclude that the uncorrelated and largeamplitude lattice vibrations at high temperature raise dominating intrinsic thermal stress mechanism,which surpasses the phonon-anharmonism and requires future consideration.
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Received: 17 May 2017
Revised: 30 September 2017
Accepted manuscript online:
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PACS:
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65.40.-b
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(Thermal properties of crystalline solids)
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65.40.De
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(Thermal expansion; thermomechanical effects)
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63.20.-e
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(Phonons in crystal lattices)
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Fund: Project supported by the Major Research Project, UGC, New Delhi, India (Grant No. 42-771/2013 (SR)). |
Corresponding Authors:
N K Bhatt
E-mail: nkb@mkbhavuni.edu.in,bhattnisarg@hotmail.com
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Cite this article:
R H Joshi, B Y Thakore, P R Vyas, A R Jani, N K Bhatt High-temperature thermodynamics of silver:Semi-empirical approach 2017 Chin. Phys. B 26 116502
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[1] |
Baroni S, Giannozzi P and Isaev E 2010 Rev. Miner. Geochem. 71 39
|
[2] |
Fultz B 2010 Prog. Mater. Sci. 55 247
|
[3] |
Narasimhan S and Gironcoli S 2002 Phys. Rev. B 65 064302
|
[4] |
Karki B B, Wentzcovitch R M, Gironcoli S and Baroni S 2000 Phys. Rev. B 61 8793
|
[5] |
Bajgain S K, Ghosh D B and Karki B B 2015 Phys. Chem. Miner 42 393
|
[6] |
Gygi F, Duchemin I, Donadio D and Galli G 2009 J. Phys.-Conf. Ser. 180 012074
|
[7] |
Wentzcovitch R M, Martins J L and Allen P B 1992 Phys. Rev. B 45 11372
|
[8] |
Wang Y, Liu Z K, Chen L Q, Burakovsky L and Ahuja R 2006 J. Appl. Phys. 100 023533
|
[9] |
Wang Y and Li L 2000 Phys. Rev. B 62 196
|
[10] |
Li L and Wang Y 2001 Phys. Rev. B 63 245108
|
[11] |
Bhattacharya C and Menon S V G 2009 J. Appl. Phys. 105 064907
|
[12] |
Bhatt N K, Thakore B Y, Vyas P R and Jani A R 2010 Physica B 405 3492
|
[13] |
Song H F and Liu H F 2007 Phys. Rev. B 75 245126
|
[14] |
Sun J, Cai L Wu Q and Jing F 2005 Phys. Rev. B 71 024107
|
[15] |
Kumar P, Bhatt N K, Vyas P R and Gohel V B 2016 Eur. Phys. J. B 89 219
|
[16] |
Carrier P and Wentzcovitch R M 2007 Phys. Rev. B 76 064116
|
[17] |
Wu Z and Wentzcovitch R M 2009 Phys. Rev. B 79 104304
|
[18] |
Oganov A R and Dorogokupets P I 2004 J. Phys.-Condens. Matter 16 1351
|
[19] |
Oganov A R, Brodholt J P and Price G D 2000 Phys. Earth Planet. In. 122 277
|
[20] |
Dorogokupets P I and Oganov A R 2007 Phys. Rev. B 75 024115
|
[21] |
Wallace D C 1972 Thermodynamics of Crystals(New York:Wiley)
|
[22] |
Quantum Espresso Code, http://www.pwscf.org
|
[23] |
Aldegunde M, Kermode J R and Zabaras N 2016 J. Comput. Phys. 311 173
|
[24] |
Kittel C 1996 Introduction to Solid State Physics, 7th edn.(New York:John Wiley and Sons, Inc.)
|
[25] |
Ambrosetti A and Silvestrelli P L 2016 Phys. Rev. B 94 045124
|
[26] |
Rowland W D and White J S 1972 J. Phys. F 2 231
|
[27] |
Nand S, Tripathi B B and Gupta H C 1976 Lett. Nuovo Cimento 15 146
|
[28] |
Khanna K N 1979 Solid State Commun. 29 801
|
[29] |
Thoms J F 1973 Phys. Rev. B 7 2385
|
[30] |
Antonov V M, Milman V Y, Nemoshkalenko V V and ZhalkoTitarenko A V 1990 Z. Phys. B-Condens. Matter 79 223
|
[31] |
Hiki Y and Granato A 1966 Phys. Rev. 144 411
|
[32] |
Daniels W B and Smith C S 1958 Phys. Rev. 111 713
|
[33] |
Verma M L and Rathore R P S 1994 Ind. J. Pure Appl. Phys. 32 308
|
[34] |
Soma T, Satoch H and Matsuo H 1987 1 Solid State Commun. 40 933
|
[35] |
Kamatikahara W A and Brockhouse B N 1969 Phys. Lett. 29A 639
|
[36] |
McCloskey D J 1964 Report No. RM-3905-PR. Rand Corporation
|
[37] |
Burakovsky L and Preston D L 2004 J. Phys. Chem. Solids 65 158
|
[38] |
Slater J C 1939 Introduction to Chemical Physics(New York:McGraw-Hill) Chapter XⅡ
|
[39] |
Dugdale J S and MacDonald K C 1953 Phys. Rev. 89 832
|
[40] |
Vashchenko V Y and Zubarev V N 1963 Fiz. Tv. Tela. 5 886
|
[41] |
Stacey F D 2005 Rep. Prog. Phys. 68 341
|
[42] |
Bhatt N K, Vyas P R and Jani A R 2010 Philos. Mag. 90 1599
|
[43] |
Touloukian Y S, Kirky R K, Taylor R E and Lee T Y R(eds.) 1975 Thermal Properties of Matter(New York:TPRC Data Books) Vol. 12
|
[44] |
Januszko A and Bose S K 2015 J. Phys. Chem. Solids 82 67
|
[45] |
Januszko A and Bose S K 2015 J. Phys. Chem. Solids 77 30
|
[46] |
Singh R P 2014 Asian J. Adv. Basic Sci. 2 116
|
[47] |
Čaǧın T, Dereli G, Uludoǧan M and Tomak M 1999 Phys. Rev. B 59 45
|
[48] |
Robie R A, Hemingway B S and Fisher J R 1979 U. S. Geological Survey Bulletin 1452
|
[49] |
Stacey F D and Isaak D 2003 J. Geophys. Res. 108 2440
|
[50] |
Zoli M 1991 Phys. Rev. B 41 7497
|
[51] |
Shukla R C and Taylor R 1974 Phys. Rev. 9 4116
|
[52] |
Katsnelson M I, Maksyutov A F and Trefilov A V 2002 Phys. Lett. A 295 50
|
[53] |
MacDonald R A and MacDonald W M 1981 Phys. Rev. B 24 171
|
[54] |
Tang X and Fultz B 2011 Phys. Rev. B 84 054303
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