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Computational Materials System Design pp 147–168Cite as

Ab Initio Molecular Dynamics Studies of Fast Ion Conductors

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Abstract

Ab initio molecular dynamics (AIMD) is emerging as a computational technique of choice in the study of the kinetics of materials, especially fast ionic conductors that are of immense interest to energy storage and other application. In this chapter, we will first provide an introduction of the theoretical underpinnings of AIMD, including both the Car-Parrinello and Born-Oppenheimer variants and the analysis of such simulations for diffusion properties. As for defects that are frequently introduced via aliovalent doping and are crucial for tuning the ionic conductivity in the conductors, we will briefly discuss the first principles techniques that allow us to measure the dopability of materials. Finally, we will review several application-driven examples, such as electrolytes for solid oxide fuel cells and rechargeable alkali-ion batteries, wherein AIMD techniques have provided useful insights for materials design.

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  1. Department of NanoEngineering, University of California San Diego, 9500 Gilman Dr, Mail Code 0448, 92093-0448, La Jolla, CA, USA

    Zhuoying Zhu, Zhi Deng, Iek-Heng Chu, Balachandran Radhakrishnan & Shyue Ping Ong

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    Dongwon Shin

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    James Saal

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Zhu, Z., Deng, Z., Chu, IH., Radhakrishnan, B., Ping Ong, S. (2018). Ab Initio Molecular Dynamics Studies of Fast Ion Conductors. In: Shin, D., Saal, J. (eds) Computational Materials System Design. Springer, Cham. https://doi.org/10.1007/978-3-319-68280-8_7

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