浅谈大学生创新训练计划项目实施的几点体会

通过地方高校国家级大学生创新训练计划项目的实施,对项目实施过程中出现的问题进行了总结,提出了解决这些问题的具体方案,并在实际指导中进行了应用,提高了学生的创新能力。     

Towards understanding the carbon trapping mechanism in copper by investigating the carbon-vacancy interaction

We propose a vacancy trapping mechanism for carbon-vacancy (C-V) complex formation in copper (Cu) according to the first-principles calculations of the energetics and kinetics of C-V interaction. Vacancy reduces charge density in its vicinity to induce C nucleation. A monovacancy is capable of trapping as many as four C atoms to form CnV (n=1,2,3,4) complexes. A single C atom prefers to interact with neighboring Cu at a vacancy with a trapping energy of 0.21 eV. With multiple C atoms added, they are preferred to bind with each other to form covalent-like bonds despite of the metallic Cu environment. For the CnV complexes, C2V is the major one due to its lowest average trapping energy (1.31 eV). Kinetically, the formation of the CnV complexes can be ascribed to the vacancy mechanism due to the lower activation energy barrier and the larger diffusion coefficient of vacancy than those of the interstitial C.     

核类似铜酸盐超导模型的su_s(1,1)su_d(1,1)代数结构

由Iachello提出的核类似铜酸盐超导模型具有su(3)代数结构,其平均场近似下的Hamilton量可以写成su(3)生成元的线性组合.通过代数生成元的实现,该模型约化的Hamilton量具有Su_s(1,1)SU_d(1,1)代数结构,利用相干算子U(θ,φ)的幺正变换,可得到系统约化Hamilton量的能隙方程及本征值,发现应用不同代数结构求解会得到不同侧重点的分析结果.     

砷叶立德前体化合物的合成

合成了4个砷叶立德前体化合物,其中三个为新化合物。     

β-CD/碱体系还原间二硝基苯为氧化偶氮苯

在β-CD／碱(即β-环糊糊／NaOH)复舍体系中，间二硝基苯还原为3，3′-二硝基氧化偶氮苯，反应温度55℃，产率为60％，文章研究了反应温度对产率的影响，实验表明：当反应温度超过70℃时，产率明显的下降，同时讨论了β-CD在反应中的作用，初步认为，β-CD具有疏水性空腔，与各种客体分子形成包结物，促进了间二硝基苯的选择性还原，该反应条件温和，操作简便，以水为反应介质，避免了有机溶剂对环境的污染。     

重铬酸吡啶盐的pH—电位图

本文报道重铬酸吡啶盐类的pH-电位图,并讨论了这类氧化剂的选择氧化作用。     

二茂铁合成

在六甲基磷酸三酰胺、Ｎ，Ｎ二甲基甲酰胺、二甲基亚砜中使环戊二烯与氢氧化钾反应，生成环戊二烯负离子，再与四水合氯化亚铁反应生成二茂铁     

N-苯基取代的溴代三苯基膦亚胺类化合物合成

利用二溴代三苯基膦和对位取代的苯胺类化合物反应 ,采用同一种合成方法 ,分别得到了五个 N-苯基取代的溴代三苯基膦亚胺系列化合物 ,并讨论了不同的取代基存在时 ,对反应的影响。其中一个化合物ph3 PNHBr丱CH3 未见文献报道     

B位Mn掺杂Sr2Fe1.5Mo0.5O6-δ作为中温固体氧化物燃料电池阳极的性能

采用溶胶-凝胶燃烧法合成出Sr₂Fe_1.4Mn_0.1Mo_0.5O_6-δ（SFMn0.1M）材料,并将其作为中温固体氧化物燃料电池的阳极.表征了SFMn0.1M材料的晶体结构、微观形貌、元素价态、电导率和电化学性能.X射线衍射表明Mn取代后,SFMn0.1M依然保持了立方钙钛矿结构,扫描电子显微镜观察到其微观形貌为三维多孔结构.SFMn0.1M作为SOFCs阳极显示出优异的电化学性能,在800℃下SFMn0.1M的电导率为14.7 S·cm-1,以SFMn0.1M为阳极材料组装单电池,H₂作为燃料,其最大功率密度在800,750,700和650℃下分别为565.2,385.2,303.9和141.2 mW·cm-2.因此,SFMn0.1M在作为IT-SOFC阳极材料时表现出巨大的潜力.      

Role of helium in the sliding and mechanical properties of a vanadium grain boundary:A first-principles study

The effects of helium （He） on the sliding and mechanical properties of a vanadium （V） E5（310）/[001] grain boundary （GB） have been investigated using a first-principles method. It has been found that He was energetically favorable sitting at the GB region with a segregation energy of -0.27 eV, which was attributed to the special atomic configurations and charge density distributions of the GB. The maximal sliding energy barrier of the He-doped GB was calculated to be 1.73 J/m^2, 35% larger than that of the clean GB. This suggested that the presence of He would hinder the V GB mobility. Based on the thermodynamic criterion, the total energy calculations indicated that the embrittlement of V GB would be enhanced by He segregation.