各向异性氧化物晶格中的离子传输:深入分析分子动力学数据和选定的实验结果

2012 IEEE International Conference on Oxide Materials for Electronic Engineering (OMEE) Pub Date : 2012-09-01 DOI:10.1109/OMEE.2012.6464766

E. Naumovich, M. V. Patrakeev, A. Shaula, V. Kharton

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引用次数: 0

摘要

本文主要研究了氧在层状氧化材料中的迁移过程，采用分子动力学(MD)模拟，并得到了各种实验结果的验证。除了标准的MD方法外，还开发了一种新的技术，通过分析特殊位置之间的转移来探索各向异性扩散-离子轨迹节点，而不使用理想阴离子位置的晶体学信息。通过对La2NiO4+δ中氧各向异性输运的模拟，证明了该方法的适用性。

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Ionic transport in anisotropic oxide lattices: In-depth analysis of molecular dynamics data and selected experimental results

The present work is focused on the analysis of oxygen migration processes in layered oxide materials, employing molecular dynamics (MD) simulations validated by various experimental results. In addition to standard MD approaches, a new technique was developed to explore anisotropic diffusion by analyzing transfer between special sites - ion trajectory nodes determined without using crystallographic information on the ideal anion positions. Applicability of this approach was demonstrated by the simulations of anisotropic oxygen transport in La2NiO4+δ.

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2012 IEEE International Conference on Oxide Materials for Electronic Engineering (OMEE)

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