Xinguo ZHAO
,
Zhidong ZHANG
,
Zhijun GUO
,
Wei LIU
,
Dianyu GENG
,
Baozhi CUI
材料科学技术（英文）
The alloy with nominal composition Sm-2(Fe0.94Ti0.06)(l7) is prepared by are-melting, hydrogenation and nitrogenation processes. The Sm-2(Fe0.94Ti0.06)(17) alloy has a single phase of Sm-3(Fe, Ti)(29) with the Nd-3(Fe, Ti)(29)-type structure. The corresponding hydride phase with the same phase structure of the parent alloy was formed after a hydrogen decrepitation (HD) process at 300 degrees C. The hydrogenation at 800 degrees C mainly shows a HDDR process. The HD and nitrogenation at 500 degrees C result in increasing the Curie temperature of the alloy by 72 degrees C and by 158 degrees C due to lattice expansions, respectively. The anisotropic and isotropic Sm-3(Fe, Ti)(29)Ny magnets are obtained after HD, HDDR and the consequent nitrogenation, respectively. The optimum magnetic properties of Sm-3(Fe, Ti)(29)Ny powders achieved in the above two processes are: (i) B-r=0.82 T, H-i(c)=4.48 kA/cm, (BH)(max)=54.3 kJ/m(3), (ii) B-r=0.68 T, H-i(c)=8.14 kA/cm, (BH)(max)=66.4 kJ/m(3).
关键词:
中国腐蚀与防护学报
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关键词:
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
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
,
热分析
,
热稳定性
,
热分解机理
,
密度泛函理论
