{"currentpage":1,"firstResult":0,"maxresult":10,"pagecode":5,"pageindex":{"endPagecode":1,"startPagecode":1},"records":[{"abstractinfo":"N。1Atmospheric Corrosivlty for Steels………………………………………………… .LIANG Caideng HO[I i。-tat（6）Caustic Stress Corrosion Cr。king of Alloy 800 Part 2.The Effect of Thiosul执e……………………………………… KONG De-sheng YANG Wu <span style=\"color:red\">ZHAO</span> Guo-zheng HUANG De.ltL。ZHANG Yu。。he CHEN She。g-bac（13）SERS slid E16CttOCh6iniC81 Stlldy Of Illhibit1Oli M6ch＆tllsth Of ThlollY68 Oil ITOll ID H....","authors":[],"categoryName":"|","doi":"","fpage":"318","id":"db6c66f3-ea8b-4f66-8ea1-2ea15f1a23d3","issue":"4","journal":{"abbrevTitle":"ZGFSYFHXB","coverImgSrc":"journal/img/cover/中国腐蚀封面19-3期-01.jpg","id":"81","issnPpub":"1005-4537","publisherId":"ZGFSYFHXB","title":"中国腐蚀与防护学报"},"keywords":[],"language":"zh","publisherId":"1005-4537_1998_4_4","title":"1998 COMPREHENSIVE TABLE OF CONTENTS","volume":"18","year":"1998"},{"abstractinfo":"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 <span style=\"color:red\">Zhao</span>, 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","authors":[],"categoryName":"|","doi":"","fpage":"","id":"f6518577-2aea-4328-ae11-7a0613dff1e5","issue":"1","journal":{"abbrevTitle":"EL","id":"21ddcc2c-9888-41ba-a09c-d27c2f0f0493","issnPpub":"0295-5075","publisherId":"EL","title":"Europhysics Letters"},"keywords":[{"id":"4b982324-1a07-42f8-bf14-dd125b351eef","keyword":"high-temperature superconductivity;phase-diagram;oxypnictides;instability","originalKeyword":"high-temperature superconductivity;phase-diagram;oxypnictides;instability"}],"language":"en","publisherId":"0295-5075_2011_1_1","title":"Noncollinear magnetic ground state of PrFeAsO","volume":"93","year":"2011"},{"abstractinfo":"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-<span style=\"color:red\">Zhao</span>-Gao公式以及<span style=\"color:red\">Zhao</span>-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.","authors":[{"authorName":"刘建国","id":"db81bb34-c8bc-477b-865a-1c7ee7ee6921","originalAuthorName":"刘建国"},{"authorName":"安振涛","id":"43ab2a9c-bf09-4a50-8049-1e61da0156ca","originalAuthorName":"安振涛"},{"authorName":"张倩","id":"69459c71-aab3-4d5d-9950-72a4d8f496d6","originalAuthorName":"张倩"},{"authorName":"杜仕国","id":"e31bc44a-5677-4128-9c33-0917864875d0","originalAuthorName":"杜仕国"},{"authorName":"姚凯","id":"f4c46c62-3e65-4dbf-91b0-c5e61e58bd99","originalAuthorName":"姚凯"},{"authorName":"王金","id":"72e911f6-6d81-4a81-8eb2-fb4dc6ba1f84","originalAuthorName":"王金"}],"doi":"10.11896/j.issn.1005-023X.2017.04.030","fpage":"145","id":"53a2b997-c835-43e8-93ce-8a148377be98","issue":"4","journal":{"abbrevTitle":"CLDB","coverImgSrc":"journal/img/cover/CLDB.jpg","id":"8","issnPpub":"1005-023X","publisherId":"CLDB","title":"材料导报"},"keywords":[{"id":"ba0a3670-419d-40ef-a36a-bbb98b1f8b09","keyword":"硝酸羟胺","originalKeyword":"硝酸羟胺"},{"id":"446ed391-6b23-4520-88d5-4e63c6af16c7","keyword":"热分析","originalKeyword":"热分析"},{"id":"1d964e53-b43e-470d-af42-6da7a5d8c251","keyword":"热稳定性","originalKeyword":"热稳定性"},{"id":"950c527e-af16-4bd5-be13-6278ea090b7b","keyword":"热分解机理","originalKeyword":"热分解机理"},{"id":"e40a4b16-3aaf-4c81-9e9e-f4a1632078e1","keyword":"密度泛函理论","originalKeyword":"密度泛函理论"}],"language":"zh","publisherId":"cldb201704030","title":"硝酸羟胺的热稳定性评估及热分解机理研究","volume":"31","year":"2017"},{"abstractinfo":"Ab initio calculations of the electronic structure were performed for the silver palladium oxide, Ag2PdO2 by the full potential mixed linearized augmented plane wave and augmented plane wave plus local orbitals method (mixed LAPW/APW + lo) within the density functional theory and using the generalized gradient approximation (GGA96, Phys. Rev. Lett. 77 (1996) 3865) for the exchange-correlation potential. The lattice parameters were calculated from the ground-state total energy versus volume curve, and are in good agreement with the available experimental results. Our calculations of band structure predicted that the compound Ag2PdO2 has indirect band gap, and the Pd 4d states strongly hybridize with the O 2p states all over the valence bands and conduction bands. The valence bands are composed mainly of Ag, Pd 4d states and 0 2p states, while the conduction bands consist mainly of the Pd 4d states and 0 2p states. In addition, focusing on the calculation precision of the band gap, three different kinds of basis sets (\"pure\" LAPW, APW + lo and mixed LAPW/APW + lo) and three versions of exchange-correlation potential (GGA96, Phys. Rev. Lett. 77 (1996) 3865; <span style=\"color:red\">LIDA</span>, Phys. Rev. B 45 (1992) 13244; GGA91, Phys. Rev. B 46 (1992) 6671; Ziesche and Eschrig (Eds.), Electronic Structure of Solids '91, Akademie Verlag, Berlin, 199 1, p. 11) were chosen to calculate the band structure, the results show that the three basis sets lead to almost the same band gap values. (C) 2003 Elsevier B.V. All rights reserved.","authors":[],"categoryName":"|","doi":"","fpage":"102","id":"b970e290-4eb3-48b0-8593-7cd192cb4ae3","issue":"42739","journal":{"abbrevTitle":"PBM","id":"b1289047-807c-4b57-bffc-a126ac2ffa2a","issnPpub":"0921-4526","publisherId":"PBM","title":"Physica B-Condensed Matter"},"keywords":[{"id":"baf7c365-c739-432d-86a8-0451c3d053e8","keyword":"silver palladium oxide;ab initio calculation;mixed LAPW/APW plus lo;method;band structure;band gap;generalized gradient approximation;plane-wave method;crystal-structure;band-structure;phase-diagram;system;copper;energy;solids","originalKeyword":"silver palladium oxide;ab initio calculation;mixed LAPW/APW plus lo;method;band structure;band gap;generalized gradient approximation;plane-wave method;crystal-structure;band-structure;phase-diagram;system;copper;energy;solids"}],"language":"en","publisherId":"0921-4526_2003_42739_1","title":"Ab initio calculations of the electronic structure of the silver palladium oxide Ag2PdO2","volume":"337","year":"2003"}],"totalpage":1,"totalrecord":4}