High-temperature thermodynamics of silver:Semi-empirical approach

作     者：R H Joshi B Y Thakore P R Vyas A R Jani N K Bhatt 

作者机构：Department of Physics Sardar Patel University Department of Physics School of Sciences Gujarat University Sardar Patel Center for Science and Technology Department of Physics M.K.Bhavnagar University 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2017年第26卷第11期

页      面：400-407页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

基　　金：Project supported by the Major Research Project UGC New Delhi India(Grant No.42-771/2013(SR)) 

主　　题：thermodynamics anharmonicity Grüneisen parameter silver 

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 *** 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 T-2-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.