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Ga稳定δ-Pu合金中原子间作用势的从头算.pdf
RareMetalMaterialsand Availableonlineat
Engineering
Volume40,Issue 2011 船一班移
2,February
Online editionoftheChinese
English languagejoumal
AbInitioCalculationof InteratomicPotentialsin
Ga-Stabilized6一PU
Alloys
Li Bin, Quanhu
Rusong,HeZhang
Xi'anResearch
Inst.ofHi-T∞h,Xi'an710025,China
Abstrfict:Tomolecular ofself-radiationeffectsinGa-stabilized3-Pu
perform dynamics(MD)simulation alloys,spectralrepresen-
atomsareresolvedintothedirect
tation。Fg@g),‘Pu@。)andlSg(’sg)ofPu,GaandHe
toatomicandmolecularreaction electronicstates锄
PuSe(C田v),GaI-Ie(C呻v),He2(D∞h)accordingstatics,respectively.A11possible
be
derivedthedirect andreduction andHe-He datahave
by product operation.ThePu-PuVu-C,a,Pu-He,Ga-Ga,Ga-Hepotential
been abinitiocalculationrelativisticeffectivecore Pu
implemented using alloy potential(RECP)foratom,6-3llG+allelectronba-
sissetsfor atomandHeatomwith states
Ga Becke-3 andelectronoftheCOITe-
hybridfunctional饵3LYP).Intemtomicpotentials
molecularhavebeenobtained.
sponding
words:ab
initio;interatomic
Key potential;multiplicity;functional
Pu in
existsthemonoclinica atroom
crystalline phase self-irradiation,or
during agingbyX-ray
canbemetastabilizedinthe isochronal
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