Thermal transport properties of halide solid solutions: Experiments vs equilibrium molecular dynamics
- CRCT—Centre for Research in Computational Thermochemistry, Department of Chemical Engineering,École Polytechnique, P.O. Box 6079, Station Downtown, Montréal, Québec H3C 3A7 (Canada)
- Sorbonne Universits, UPMC Univ Paris 06, UMR 8234, PHENIX, F-75005 Paris (France)
The composition dependence of thermal transport properties of the (Na,K)Cl rocksalt solid solution is investigated through equilibrium molecular dynamics (EMD) simulations in the entire range of composition and the results are compared with experiments published in recent work [Gheribi et al., J. Chem. phys. 141, 104508 (2014)]. The thermal diffusivity of the (Na,K)Cl solid solution has been measured from 473 K to 823 K using the laser flash technique, and the thermal conductivity was deduced from critically assessed data of heat capacity and density. The thermal conductivity was also predicted at 900 K in the entire range of composition by a series of EMD simulations in both NPT and NVT statistical ensembles using the Green-Kubo theory. The aim of the present paper is to provide an objective analysis of the capability of EMD simulations in predicting the composition dependence of the thermal transport properties of halide solid solutions. According to the Klemens-Callaway [P. G. Klemens, Phys. Rev. 119, 507 (1960) and J. Callaway and H. C. von Bayer, Phys. Rev. 120, 1149 (1960)] theory, the thermal conductivity degradation of the solid solution is explained by mass and strain field fluctuations upon the phonon scattering cross section. A rigorous analysis of the consistency between the theoretical approach and the EMD simulations is discussed in detail.
- OSTI ID:
- 22415554
- Journal Information:
- Journal of Chemical Physics, Vol. 142, Issue 12; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
COMPARATIVE EVALUATIONS
CROSS SECTIONS
DENSITY
EQUILIBRIUM
FLUCTUATIONS
KUBO FORMULA
MOLECULAR DYNAMICS METHOD
PHONONS
POTASSIUM CHLORIDES
SODIUM CHLORIDES
SOLID SOLUTIONS
SPECIFIC HEAT
STRAINS
TEMPERATURE DEPENDENCE
THERMAL CONDUCTIVITY
THERMAL DIFFUSIVITY