High-temperature thermodynamics of silver:Semi-empirical approach

doi:10.1088/1674-1056/26/11/116502

中国物理B ›› 2017, Vol. 26 ›› Issue (11): 116502-116502.doi: 10.1088/1674-1056/26/11/116502

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

High-temperature thermodynamics of silver:Semi-empirical approach

R H Joshi, B Y Thakore, P R Vyas, A R Jani, N K Bhatt

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

收稿日期:2017-05-17 修回日期:2017-09-30 出版日期:2017-11-05 发布日期:2017-11-05
基金资助:
Project supported by the Major Research Project, UGC, New Delhi, India (Grant No. 42-771/2013 (SR)).

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

Received:2017-05-17 Revised:2017-09-30 Online:2017-11-05 Published:2017-11-05
Contact: N K Bhatt E-mail:nkb@mkbhavuni.edu.in,bhattnisarg@hotmail.com
Supported by:
Project supported by the Major Research Project, UGC, New Delhi, India (Grant No. 42-771/2013 (SR)).

摘要/Abstract

摘要： 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.

关键词: thermodynamics, anharmonicity, Grüneisen parameter, silver

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.

Key words: thermodynamics, anharmonicity, Grüneisen parameter, silver

中图分类号: (Thermal properties of crystalline solids)

65.40.-b

65.40.De (Thermal expansion; thermomechanical effects) 63.20.-e (Phonons in crystal lattices)

R H Joshi,B Y Thakore,P R Vyas,A R Jani,N K Bhatt. High-temperature thermodynamics of silver:Semi-empirical approach[J]. 中国物理B, 2017, 26(11): 116502-116502.

R H Joshi, B Y Thakore, P R Vyas, A R Jani, N K Bhatt. High-temperature thermodynamics of silver:Semi-empirical approach[J]. Chin. Phys. B, 2017, 26(11): 116502-116502.

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High-temperature thermodynamics of silver:Semi-empirical approach

High-temperature thermodynamics of silver:Semi-empirical approach

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