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Atomistic Model of Uranium
Ru-song Li*,Bing He,Quan-hu Zhang
Author NameAffiliationE-mail
Ru-song Li* Xi'an Research Institute of Hi-Tech, Xi'an 710025, China rusong231@126.com 
Bing He Xi'an Research Institute of Hi-Tech, Xi'an 710025, China  
Quan-hu Zhang Xi'an Research Institute of Hi-Tech, Xi'an 710025, China  
Abstract:
The electronic state and potential data of U2 molecules are performed by first principle calculations with B3LYP hybrid exchange-correlation functional, the valence electrons of U atom are treated with the (5s4p3d4f)/[3s3p2d2f] contraction basis sets, and the cores are approximated with the relativistic effective core potential. The results show that the ground electronic state is X9+g . The pair potential data are fitted with a Murrell-Sorbie analytical potential function. The U-U embedded atom method (EAM) interatomic potential is deter-mined based on the generalized gradient approximation calculation within the framework of the density functional theory using Perdew-Burke-Ernzerhof exchange-correlation functional at the spin-polarized level. The physical properties, such as the cohesive energy, the lattice constant, the bulk modulus, the shear modulus, the sc/fcc relative energy, the hcp/fcc rela-tive energy, the shear modulus and the monovacancy formation energy are used to evaluate the EAM potential parameters. The U-U pair potential determined by the first principle calculations is in agreement with that defined by the EAM potential parameters. The EAM calculated formation energy of the monovacancy in the fcc structure is also found to be in close agreement with DFT calculation.
Key words:  First principles, Embedded atom method, Multiplicity, Molecular dynamics
FundProject:
铀的原子模型
李如松*,何彬,张全虎
摘要:
在U价电子采用(5s4p3d4f)/[3s3p2d2f]收缩基函数,原子实采用相对论原子实势进行处理的条件下,通过B3LYP杂化交换-相关泛函对U2分子的电子态和势能数据进行了第一性原理计算.结果表明U2分子的基态电子态为X9+g .同时用Murrell-Sorbie解析势能函数对对势数据进行拟合.在自旋极化水平和广义梯度近似下,采用密度泛函理论(DFT)和Perdew-Burke
关键词:  第一性原理,嵌入原子方法,多重态,分子动力学
DOI:10.1088/1674-0068/24/04/405-411
分类号: