氟化度及单轴应力对氟化石墨烯结构稳定性和能带的影响

采用基于密度泛函数理论的第一性原理,通过计算研究了四种(Chair、Zigzag、Boat、Armchair)双面全氟化石墨烯(N_C∶N_F=1∶1)构型,发现Chair型氟化后的石墨烯构型最稳定。在此基础上,系统研究了以Chair形式氟化时不同氟化度和单轴应力对氟化石墨烯结构稳定性与能带的影响.计算结果表明:氟化度越高氟化石墨烯结构越稳定,且双面氟化石墨烯较单面氟化更稳定。对构造的全氟化石墨烯体系沿X方向施加压(拉)应变时,石墨烯体系的起伏高度随单轴应变的增加而减小,导带底和价带顶均发生微小移动、带隙逐渐减小,带隙在轴向压应力作用下减小得更快.     

激光熔覆制备Fe-Si合金涂层显微组织分析

在碳钢表面预置3Fe/Si混合粉末和Fe3Si粉末,采用激光熔覆技术制备Fe3Si金属间化合物涂层.利用扫描电镜、光学显微镜、能谱分析仪和X射线仪对熔覆层组织进行分析,测试其显微硬度.结果发现,熔覆层与基体冶金结合良好,熔覆层组织主要由γ-Fe和Fe3Si金属间化合物组成.Fe3Si相的形态主要呈现为规则的多边形等轴晶和不规则的等轴晶.Fe3Si涂层组织比3Fe/Si涂层均匀细化,且硬度也比较高.     

Charge distribution in graphene from quantum calculation

The local charge distributions of different shape graphene sheets are investigated by using the quantum calculations.It is found that the charge distribution on carbon atom is not uniform, strongly depending on its position in the graphene and its local atomic environment condition. The symmetrical characteristic and geometrical structures of graphene also have an important influence on the charge distribution. The charges of atom at the graphene edge are strongly related to their surrounding bonds. It is found that the charges of double-bonded atom at the zigzag edge are closely related to the bond angle, but the charges of double-bonded atom at the armchair edge are mainly influenced by the area of triangle. The charges of triple-bonded atom at the edge are mainly affected by the standard deviation of the length of the associated triple bonds.