C、B 在奥氏体间隙的电子结构的量子化学从头计算

(116026)E-mail:[e-mail]:CBCB:1Fe-Cr-Mn-C-BCBCBCB2SchrödingerΨEΨrZrRZZMpiqpkiippipikpqqpipp=−++∇−∇−∑∑∑∑∑,2212121(1)Born-Oppenheimer(1)Hartree-Fock)21(niiii⋅⋅⋅==ψεψF(2)iψFHartree-Fock)(1(1)2(1)(1)KJhFF−+=≡(3)20030151006200332922503-1-(1)HamiltonJ(1)CoulombK(1)h(1)∑−∇−=≡ppipirZi221)((1)hh(4)J(1)212*)2(1)2()1(τψψdsoccssrJ∑∫=(5)K(1))1()2(1)2()1()1(212*soccsisidψτψψψ∑∫=rK(6)(2)(6)12occ(2)FockF1951RoothaanLCAOMOlinearCombinationofAtomicOrbitalMolecularOrbitalHartree-FockHartree-Fock-Roothaan(HFR)FT=STE(7)F=nnnnnnFFFFFFFFF212222111211F(8)S=nnnnnnsssssssss212222111211S(9)T[]mkC,,C,,C,CT21==nmnnmmccccccccc212222111211(10)-2-=00000021mεεεE(11)HFRSelfConsistentFieldSCFHartree-Fock-RoothaanHartree-Fock3[1]MQAB-80MQAB-20011MQAB-80MQAB-2001MQAB-2001CPUmodelpotentialpseudopotential[2-7]1MQAB-2001MQAB-80MQAB-80MQAB-2001FORTRANIVVisualC++6.0STO42233()GTO160700()20100()2448-3-[3]-24.5285-2.54259[3]-37.6871-5.32462(a.u.)-24.5285-2.54259(a.u.)-37.6871-5.32462[3]-0.494798-0.494505[3]-0.705589-0.7054052s(a.u.)-0.494787-0.4945052s(a.u.)-0.705534-0.705406[3]-0.309514-0.309506[3]-0.432822-0.4328292p(a.u.)-0.309513-0.3095072p(a.u.)-0.432822-0.432829MQAB-2001MPMQAB-0135MQAB-2001MPMQAB-01BC[3](11s,5p)[3]24CBFe-Cr-Mn-C-BCBCBBC33Fe4-4-%BB16.2%CCB3(nm)(eV)(eV)Fe6(γ)0.257809.923143111.653857185Fe6C(γ)0.257809.4640014591.352000208Fe6B(γ)0.2996711.884608191.69780117Fe4(γ)0.257806.6388540691.659713517Fe4(α’)0.28670,0.248296.1619598851.540489971Fe4B(γ)0.346032.1060521260.421210425Fe4C(γ)0.346037.2258427451.445168549Fe4C(α’)0.28670,0.248293.615168160.723033632Fe6CBCBC2.16wt%CFe6B0.097wt%Fe-B0.02wt%Fe-BFe-CBFeXBBB[8]XB0.51-1.04wt%Fe-Cr-Mn-C-B111X2.05632.06755Cr8MoVSi1112.0832.08B1/500~1/200XBBBBBBFe-Cr-Mn-C-BBB0.5wt%[910]BC5-5-[11][1]1984[2]MQMMP1981(1)65-70.[3]V.BonifacicS.HuzinagaAtomicandmolecularcalculationswiththemodelpotentialmethod.IJ.Chem.Phys.197460(7)2779-2786.[4]V.BonifacicS.HuzinagaAtomicandmolecularcalculationswiththemodelpotentialmethod.IIJ.Chem.Phys.197562(4)1507-1508.[5]V.BonifacicS.HuzinagaAtomicandmolecularcalculationswiththemodelpotentialmethod.IIIJ.Chem.Phys.197562(4)1509-1512.[6]V.BonifacicS.HuzinagaAtomicandmolecularcalculationswiththemodelpotentialmethod.IVJ.Chem.Phys.197664(3)956-960.[7]V.BonifacicS.HuzinagaAtomicandmolecularcalculationswiththemodelpotentialmethod.VJ.Chem.Phys.197665(6)2322-2326.[8]19779-10.[9],,,,,2002,26(9):37-40.[10]X.L.Xu,Z.W.Yu,Y.Q.Ma,etal,MartensitictransformationandworkhardeningofmetastableausteniteinducedbyabrasioninausteniticFe-C-Cr-Mn-BalloyaTEMstudy,MaterialsScienceandTechnology,2002,18(12):1561-1564.[11]2000389-391.-6-,WANGXunDalianMaritimeUniversity,LiaoningDalian,PRC,116026AbstractThispaperdiscussesthecalculationforelectronicstructuresofCandBatomsinausteniteintersticewithquantumchemistryabinitiocalculationmethod,anddiscussestheoccupation,solidsolubilityofBatominausteniteandthoseinfluenceonmartensitetransformationbythecomparisonoftheresultsofCatominausteniteinterstice.KeyWords:quantumchemistryabinitiocalculation;austeniteinterstice;electronicstructures1944196819821208-7-