稀有金属材料与工程
稀有金屬材料與工程
희유금속재료여공정
RARE METAL MATERIALS AND ENGINEERNG
2011年
2期
195-200
,共6页
从头%原子间作用势%多重度%泛函
從頭%原子間作用勢%多重度%汎函
종두%원자간작용세%다중도%범함
ab initio%interatomic potential%multiplicity%functional
为了对δ相Ga稳定Pu合金中自辐射效应进行分子动力学仿真,本文根据原子分子反应静力学原理.将Pu,Ga和He原子的7Fg(9Fg),2Pu(4Pu]和1Sg(3Sg)分别分解为Pu2(D∞h),PuGa(C∞v),Ga2(D∞h),PuHe(C∞v),GaHe(C∞v),He2(D∞h)的直和,通过直积和约化获得所有可能的电子状态.在Pu原子的相对论有效原子实势(RECP),Ga原子和He原子的6-31IG*全电子基组下,采用Becke-杂化泛函(B3LYP)对Pu-Pu,Pu--Ga,Pu-He,Ga-Ga,Ga-He和He-He势能进行从头算.获得了相应分子的原子间作用势,以及各个分子基态的电子状态.
為瞭對δ相Ga穩定Pu閤金中自輻射效應進行分子動力學倣真,本文根據原子分子反應靜力學原理.將Pu,Ga和He原子的7Fg(9Fg),2Pu(4Pu]和1Sg(3Sg)分彆分解為Pu2(D∞h),PuGa(C∞v),Ga2(D∞h),PuHe(C∞v),GaHe(C∞v),He2(D∞h)的直和,通過直積和約化穫得所有可能的電子狀態.在Pu原子的相對論有效原子實勢(RECP),Ga原子和He原子的6-31IG*全電子基組下,採用Becke-雜化汎函(B3LYP)對Pu-Pu,Pu--Ga,Pu-He,Ga-Ga,Ga-He和He-He勢能進行從頭算.穫得瞭相應分子的原子間作用勢,以及各箇分子基態的電子狀態.
위료대δ상Ga은정Pu합금중자복사효응진행분자동역학방진,본문근거원자분자반응정역학원리.장Pu,Ga화He원자적7Fg(9Fg),2Pu(4Pu]화1Sg(3Sg)분별분해위Pu2(D∞h),PuGa(C∞v),Ga2(D∞h),PuHe(C∞v),GaHe(C∞v),He2(D∞h)적직화,통과직적화약화획득소유가능적전자상태.재Pu원자적상대론유효원자실세(RECP),Ga원자화He원자적6-31IG*전전자기조하,채용Becke-잡화범함(B3LYP)대Pu-Pu,Pu--Ga,Pu-He,Ga-Ga,Ga-He화He-He세능진행종두산.획득료상응분자적원자간작용세,이급각개분자기태적전자상태.
To perform molecular dynamics(MD)simulation of self-radiation effects in Ga-stabilized δ-Pu alloys, spectral represen-tation 7Fg(gFg), 2pu(4Pu)and(3Sg(3Sg)of PU, Ga and He atoms are resolved into the direct sum of Pu2(D∞h), PuGa(C∞v), Ga2(D∞h),PuHe(C∞v), GaHe(C∞v), He2(D∞h)according to atomic and molecular reaction statics, respectively. All possible electronic states can be derived by the direct product and reduction operation. The Pu-Pu, Pu-Ga, Pu-He, Ga-Ga, Ga-He and He-He potential data have been implemented ab initio calculation using relativistic alloy effective core potential(RECP)for Pu atom, 6-311G* all electron ba-sis sets for Ga atom and He atom with Becke-3 hybrid functional(B3LYP). Interatomic potentials and electron states of the corre-sponding molecular have been obtained.
