铂晶体位错的结构能量和电子性质的研究

The Study on the Structural Energy and Electronic Properties of Platinum Crystal Dislocations

基于位错理论,利用分子动力学和第一性原理的方法建立并计算铂(Pt)中<110>(111)刃型位错结构、能量及电子结构.结果表明:<110>(111)的位错芯能量为2.400 e V,位错芯半径为0.5549 nm;计算位错中心区原子的格位能,位错中心区未滑移的原子能量比发生滑移的原子能量低,即未发生滑移的原子更为稳定;对位错中心区原子的态密度分析,表明位错会引起滑移面附近原子电子结构较大的变化,电子结构的能量范围减小,这是由于键的断裂引起的.

Based on the theory of dislocations,creat and calculate the<110>(111)edge dislocation structure,energy and electronic structure in Pt by first-principles and molecular dynamics.The results of calculations show that:the energy of dislocation core is2.400 e V and the radius of core is 0.5549 nm;the atom’s unspilled atomic energy in the center of the dislocation center is lower than the energy of the slipping atom by calculating the energy of the atoms in the center of the dislocation.That is,the atoms that have not slipped are more stable.By analysis of the density of states of atoms in the central region of dislocations,we know that dislocations can cause large changes in the electronic structure of the atoms near the slip plane,and the energy range of the electronic structure is reduced which are due to the breakage of the bond.