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国家自然科学基金(2008CB617609)

作品数:2 被引量:2H指数:1
相关作者:于杰陈敬超肖冰冯晶更多>>
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发文基金:国家自然科学基金云南省自然科学基金更多>>
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反应合成Ag(111)/SnO_2(200)复合材料界面结构的DFT研究被引量:2
2009年
根据HTEM原位观察的Ag/SnO2电接触材料的两相界面结构,建立了Ag(111)/SnO2(200)界面结构模型.原子驰豫位移的计算结果显示,驰豫引起界面原子严重错排,破坏了点阵周期性排列.界面区的O与Ag原子为达到稳定结构而彼此有靠近的趋势,界面的结构驰豫是材料系统降低能量的一种方式.界面附近态密度表明界面对材料的导电性有很大影响,界面O原子的存在引起了材料导电性下降.界面区域电子云和布居分析表明,在Ag/SnO2界面结构中未形成AgxOy化合物,且界面会导致电荷分布不均匀,在整个材料系统内形成微电场,影响电子传输和材料的导电性.计算显示Ag(111)/SnO2(200)界面结合较强,界面结合能约为-3.50J/m2.
冯晶陈敬超肖冰于杰
关键词:电接触材料界面能电子结构第一原理计算
Interface structure of Ag(111)/SnO_(2)(200)composite material studied by density functional theory
2009年
Electric contact material of Ag/SnO2 was successfully synthesized by in situ process method.The in-terface structure was characterized by high-resolution transmission electron microscopy(HTEM) and simulated at atomic scale on computer.The mean-square displacements of atoms near the interface were calculated,and the results showed that near the interface both Ag side and SnO2 were mis-matched and this effect decays rapidly far from the interface.By inspecting the calculated density of states(DOS),we found that the electric-conductivity of this composite material was decreased because of the localized 4d and 2p electrons of Ag and O near the Fermi surface,respectively.Electron density changed acutely across the interface,so that there was no extra compound precipitated.A mi-cro-electric field also formed in the whole material due to the interface structure,and this may affect the electron conduction and the related electric-conductivity of the composite.It is found that the interface cohesive energy of Ag(111)/SnO2(200) was-3.50 J/m2,which is higher than the experimental results.
FENG JingCHEN JingChaoXIAO BingYU Jie
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