High-temperature thermodynamics of silver:Semi-empirical approach

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

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.

Keywords: thermodynamics anharmonicity Grüneisen parameter silver

Received: 17 May 2017
Revised: 30 September 2017
Accepted manuscript online:

PACS:	65.40.-b	(Thermal properties of crystalline solids)
	65.40.De	(Thermal expansion; thermomechanical effects)
	63.20.-e	(Phonons in crystal lattices)

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

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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High-temperature thermodynamics of silver:Semi-empirical approach

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