MSn_（10）（M=Sc,Ti,V,Cr,Mn,Fe,Co,Ni）团簇的稳定性和磁性研究

采用密度泛函理论（density functional theory,DFT）中的广义梯度近似（generalized gradient approximation,GGA）对Sn11团簇的4种同分异构体（对称性分别为D5h,D5d,D4h,D4d）的几何结构、电子结构计算研究,得出对称性为D5d的团簇最稳定.将Sn11团簇的中心原子替换成过渡金属原子成为MSn10（M=Sc,Ti,V,Cr,Mn,Fe,Co,Ni）团簇,对其稳定性和磁性进行了分析.在Sn11团簇中将中心原子替换成过渡金属原子后,束缚能都变小了,说明过渡金属原子的替换提高了原锡团簇的稳定性,其中NiSn10团簇的束缚能最小,稳定性最强.过渡金属原子都具有一定的磁性,当把这些原子掺入锡团簇后,过渡金属原子的磁性都有所减弱,其中MSn10（M=Sc,Ti,V,Ni）团簇的磁性完全消失,其原因在于掺杂后,团簇中各原子的电荷分布发生了变化.     

An atomistic simulation of site preference and vibrational properties of UMxAl12-x （M = Fe, Co, Ni, Cr and Mn） and UMxAl1z-xHx

A series of lattice inversion pair potentials are used to evaluate the phase stability and site preference for uranium intermetallics UMxAl12-x (M = Fe, Co, Ni, Cr and Mn) and their related hydrides. Calculated results show that Fe, Co, Ni, Cr or Mn atoms preferentially substitute Al at the 8f site. Interstitial H atoms only occupy 2b interstitial sites in UMxAl12-x. Calculated lattice constants are found to agree with a report in the literature. Elastic constants and bulk modulus of UMxAl12-x and UMxAl12-xH were also investigated. In particular, the phonon densities of states (DOS) of these actinide compounds were evaluated for the first time.     

Ti(Fe_(1-x)Mn_x)金属间化物的穆斯堡尔效应研究

用X射线衍射和穆斯堡尔效应对金属间化物Ti(Fe_(1-x)Mn_x)的结构随锰含量的改变而变化进行了系统的研究,结果表明,当x≥0.45时发生了结构相变.对三元系合金的同质异能移数值变化作了一定解释.