| (Gd2O3)x（ZrO2）1-x（x=0.05-0.15）电解质材料的电导及其分子动力学模拟 |
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| 引用本文： | 谢笑虎,孙加林,宋文.(Gd2O3)x（ZrO2）1-x（x=0.05-0.15）电解质材料的电导及其分子动力学模拟[J].哈尔滨理工大学学报,2012,17(1):6-10. |
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| 作者姓名： | 谢笑虎 孙加林 宋文 |
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| 作者单位： | 1. 北京科技大学无机非金属系,北京100083;中国钢研科技集团有限公司特种陶瓷与耐火材料北京市重点实验室,北京100081
2. 北京科技大学无机非金属系,北京,100083 |
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| 基金项目： | 国家“863计划”(2009AA032503) |
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| 摘 要： | 为了探讨作为固体氧化物燃料电池电解质材料的可行性,采用交流阻抗谱研究了(Gd2O3)x(ZrO2)1-x(x=0.05-0.15)固体电解质材料的晶粒电导率,并通过分子动力学方法模拟了Gd2O3掺杂ZrO2固体电解质材料的动力学行为,计算并分析了温度和Gd2O3掺杂量对体系离子传导性能的影响.实验和模拟结果均表明,升高温度能明显增强离子电导性能.当Gd2O3掺杂量为8 mol%时,材料的电导性能取得最优值.
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| 关 键 词： | 离子传导性 分子动力学 掺杂 空位簇 交流阻抗谱 |
Conductivity and Molecular Dynamics Simulations of ( Gd2O3 ) x ( ZrO2 )1-x ( x =0.05 -0.15 ) Electrolytes |
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| XIE Xiao-hu
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SUN Jia-lin
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SONG Wen.Conductivity and Molecular Dynamics Simulations of ( Gd2O3 ) x ( ZrO2 )1-x ( x =0.05 -0.15 ) Electrolytes[J].Journal of Harbin University of Science and Technology,2012,17(1):6-10. |
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| Authors: | XIE Xiao-hu SUN Jia-lin SONG Wen |
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| Affiliation: | 1(1.Department of Inorganic Nonmetallic Materials,University of Science and Technology Beijing,Beijing 100083,China; 2.Beijing Key Laboratory of Advanced Ceramic and Refractories,China Iron and Steel Research Institute Group,Beijing 100081,China) |
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| Abstract: | In an attempt to be developed as a electrolyte material for solid oxide fuel cells,AC impedance spectroscopy was employed to study the bulk conductivity of(Gd2O3)x(ZrO2)1-x(x=0.05-0.15) electrolytes.The ionic dynamic behaviors of Gd2O3 doped ZrO2 solid electrolytes were also investigated by molecular dynamics simulation.The effect of temperature and Gd2O3 dopant content on the conductivity of materials were simulated and calculated.The results from both experiments and simulations showed that the ionic conductivity was enhanced by ramping temperature,while 8 mol% of Gd2O3 doping concentration tends to have the optimal ionic conductivity. |
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| Keywords: | ionic conductivity molecular dynamics doping vacancy cluster AC impedances spectroscopy |
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