分子动力学模拟中描述掺杂氧化钆的氧化铈的势函数及对应势参数的综述
首发时间:2009-12-11
摘要:掺杂氧化钆的氧化铈(GDC)作为电解质被广泛用于固体氧化物燃料电池中,分子动力学模拟被用于研究GDC的相关性能。目前学术界存在这几类描述GDC的势函数及对应的参数。目前,没有文献对此做过较为系统的总结。本文总结了目前使用广泛的几类参数,并简要分析了各自的使用范围及优缺点。
关键词: 电解质 掺杂氧化钆的氧化铈 分子动力学模拟 势参数
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The review of potential parameters for gadolinium doped ceria in molecular dynamics simulation
Abstract:Gadolinium doped ceria (GDC) is popularly used as electrolyte in solid oxide fuel cells for its high oxide ionic conductivity, The properties of GDC are investigated by means of molecular dynamics simulation(MD). As the key factor, potential and its parameters are important in MD. Several types of potentials are reviewed with analysis in the paper .In the final, the tendency of studying in the future is proposed.
Keywords: electrolyte gadolinium doped ceria molecular dynamics simulation potential parameter.
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分子动力学模拟中描述掺杂氧化钆的氧化铈的势函数及对应势参数的综述
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