Modeling of Thermodynamic and Diffusion Properties in Ionic Materials

Abstract:

In this chapter, the modeling techniques of the thermodynamic and diffusion properties based on density functional theory in ionic materials, specifically oxide ceramic materials or ionic conductor materials are reviewed. Section 1 is the introduction of this book chapter. Section 2 is devoted to introduce the modeling methods of first-principles finite temperature thermodynamics, including quasi-harmonic phonon calculations and the Debye model. In the phonon model, the frozen phonon method, the linear response method, and the newly developed mixed-space method to model ionic polar materials are discussed. Section 3 introduces the general atomic diffusion theory, first-principles transition state calculations (double-well approach), and ab initio molecular dynamics simulations of the diffusion coefficients in ionic materials. Section 4 discusses some of the recent works of first-principles prediction of the thermodynamic and diffusion properties of ionic materials from our group and in the literature, with a focus on oxides for energy applications. Section 5 summarizes this book chapter.

• Periodical: Diffusion Foundations (Volume 8)
• Pages: 1-30
• DOI: https://doi.org/10.4028/www.scientific.net/DF.8.1
• Online since: July 2016
• Authors: Bi Cheng Zhou, Zi Kui Liu*
• Keywords: Ab Initio Molecular Dynamics, Debye Model, Density Functional Theory, Diffusion Coefficients, Double-Well Approach, First-Principles Calculations, Ionic Diffusion, Mixed-Space Method, Oxygen Vacancy, Perovskite, Phonon Calculations, Quasi-Harmonic Approximations, Solid State Electrolyte, Thermodynamics, Transition State Theory

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