中国腐蚀与防护学报
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Europhysics Letters
Noncollinear magnetic investigations of the ground state in PrFeAsO have been performed by the density-functional theory. We calculated the total energy and made structure optimization, and the electronic density of states of PrFeAsO was analyzed. There are three different magnetic structures in PrFeAsO defined by experiments. Based on these magnetic structures, we studied four collinear and four noncollinear cases. The ground state is found to take the ordering proposed by Zhao, in which the FeAs plane is of stripe antiferromagnetism and Pr spins are perpendicular to Fe spins. The electronic density of states indicates that for PrFeAsO the increase of the electron Coulomb interaction leads to a decrease in conductivity. Copyright (C) EPLA, 2011
关键词:
high-temperature superconductivity;phase-diagram;oxypnictides;instability
徐卫兵
,
戈明亮
,
何平笙
应用化学
doi:10.3969/j.issn.1000-0518.2001.09.011
用熔融插层法制备聚甲醛/蒙脱土纳米复合材料,用X射线衍射研究聚甲醛及复合材料的微观结构,表明复合材料是纳米复合材料.用DSC法研究其非等温结晶行为,对所得数据分别用Jeziorny法、Ozawa法和Liu法进行处理.结果表明,Jeziorny法和Liu法处理非等温结晶过程比较理想.聚甲醛及聚甲醛/有机蒙脱土纳米复合材料的结晶活化能分别为334.6和196.9 kJ/mol,说明有机蒙脱土的加入,降低了聚甲醛的结晶活化能,且t1/z缩短,起到了异相成核的作用.
关键词:
聚甲醛
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蒙脱土
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纳米复合材料
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非等温结晶动力学
王平华
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徐国永
应用化学
doi:10.3969/j.issn.1000-0518.2004.08.007
用熔融复合法制备聚丙烯/凹凸棒土纳米复合材料,用DSC法研究其非等温结晶行为,对所得的数据分别用Jeziorny法、Ozawa法和Liu法进行处理.结果表明,Jeziorny法和Liu法处理非等温结晶过程比较理想.聚丙烯及聚丙烯/凹凸棒土纳米复合材料的结晶活化能分别为194.1和162.8 kJ/mol,表明凹凸棒土的加入,降低了聚丙烯的结晶活化能,且t1/2缩短,起到了异相成核作用.
关键词:
聚丙烯
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凹凸棒土
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纳米复合材料
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非等温结晶动力学
Scripta Materialia
A recent comment on a previously published paper addressed the invalid explanation of the off diagonal interdiflusion coefficients of the beta-Ni(Al,Cr) phase in the Ni-Cr-Al system according to the symmetric property of the thermodynamic matrix. In this paper, the experimental data presented by Hou et al. was reanalyzed and the interdiffusion coefficient matrix was estimated again. The results of the analysis have been discussed in terms of a brief reply to the comments of Liu and Liang. (C) 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
关键词:
Diffusion;Intermetallic compound;Ni-Cr-Al
邓超
,
邵玮
,
李春忠
高分子材料科学与工程
采用元机纳米锑掺杂二氧化锡(ATO)和有机聚醚酯(PEE)协同提高聚时苯二甲酸乙二酯(PET)的抗静电性能,合成了聚对苯二甲酸乙二酯-聚醚酯/锑掺杂二氧化锡纳米复合材料(PET-PEE/ATO).使用Czawa方程和Liu-Mo方程研究了PET-PEE/ATO纳米复合材料的非等温结晶过程.Ozawa方程研究发现,在非等温结晶过程中,PET、PET-PEE、PET/ATO、PET-PEE/ATO的成核性能依次提高.Liu-Mo方程发现,ATO和PEE的加入分别促进了异相成核作用和加快了结晶生长,PET-PEE/ATO结晶成核性能最好,结晶速率最快.
关键词:
聚对苯二甲酸乙二酯
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有机聚醚酯
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无机纳米锑掺杂二氧化锡
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纳米复合材料
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非等温结晶动力学
刘建国
,
安振涛
,
张倩
,
杜仕国
,
姚凯
,
王金
材料导报
doi:10.11896/j.issn.1005-023X.2017.04.030
为评估氧化剂硝酸羟胺的热稳定性,使用标准液体铝皿于3 K/min、4 K/min、5 K/min加热速率下进行热分析.借助非等温DSC曲线的参数值,应用Kissinger法和Ozawa法求得热分解反应的表观活化能和指前因子,根据Zhang-Hu-Xie-Li公式、Hu-Yang-Liang-Xie公式、Hu-Zhao-Gao公式以及Zhao-Hu-Gao公式,计算硝酸羟胺的自加速分解温度和热爆炸临界温度,并对热分解机理函数进行了研究.设计了7条热分解反应路径,采用密度泛函理论B3LYP/6-311++G(d,p)方法对硝酸羟胺的热分解进行了动力学和热力学计算.计算结果表明,硝酸羟胺热分解的自加速分解温度TsADT=370.05 K,热爆炸临界温度Te0=388.68K,Tbp0=397.54 K,热分解最可几机理函数的微分形式为f(a) =17×(1-α)18/17.硝酸羟胺热分解各路径中,动力学优先支持路径Path 6、Path 5、Path 4和Path 1生成NO和NO2,其次是Path 2、Path 7和Path 3生成N2和N2O.温度在373 K以下时,Path 1'反应无法自发进行,硝酸羟胺无法进行自发的热分解.从热力学的角度来看,硝酸羟胺在370.05K以下储存是安全的.
关键词:
硝酸羟胺
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热分析
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热稳定性
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热分解机理
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密度泛函理论
