原子能科学技术2017，Vol.51Issue(4)：584-590,7.DOI:10.7538/yzk.2017.51.04.0584
α-Pu和δ-Pu电子结构的密度泛函理论计算
Density Functional Theory Calculation for Electronic Structure of α-Pu and δ-Pu
摘要
Abstract
The comparative study between the electronic structures of α-Pu and δ-Pu was conducted by a plane wave pseudo-potential method within the framework of density functional theory.It's learned from the charge population that the 8 kinds of atoms in α-Pu have different charge distributions,and the gain and loss of net charge are mainly contributed by s and p electrons,while the atoms in δ-Pu have the same charge distribution with no gain or loss of net charge.It's learned from density of states (DOS) that α-Pu has relatively lower and wilder DOS peak than δ-Pu,indicating that the average bond energy of α-Pu is stronger than that of δ-Pu,which results in a more difficult plastic deformation for α-Pu.Besides,the energy of α-Pu electrons is generally lower than that of δ-Pu electrons,which is an important reason for the better stability of α-Pu at room temperature.And it's learned from partial density of states (PDOS) that,the correlation of 5f electrons of Pu atom at site 8 is the strongest,with the greatest contribution to the spin moment of α-Pu,while at site 1 it is the weakest,with the smallest contribution to the spin moment.It's learned from the electron density that the atoms in δ-Pu have round electron clouds without obvious interaction,presenting the typical feature of metallic bonds,while the electron clouds of atoms in α-Pu overlap with each other and the bonds are covalent in character,which to some degree reveals the mechanism of different ductility and brittleness of δ-Pu and α-Pu.关键词
α-Pu/δ-Pu/密度泛函理论/电子结构Key words
α-Pu/δ-Pu/density function theory/electronic structure分类
化学化工引用本文复制引用
朱芫江,高云亮,李进平..α-Pu和δ-Pu电子结构的密度泛函理论计算[J].原子能科学技术,2017,51(4):584-590,7.基金项目
国家自然科学基金资助项目(11472280) （11472280）
