:1001-7445(2001)04-0291-04高英俊,刘 慧,钟夏平(,530004):,,、、,.:;;:TP15 :A,,.,,,.,.,,、.1 ,,.,——[1](ComputationalMaterialsScience).,,,.“”、、,“”,,“”.2 [2].1),.2),,、,.3),,,.,,,1.,.264200112()JournalofGuangxiUniversity(NatSciEd)Vol.26,No.4 Dec.,2001 :20010415;:20011028:(50061001),(0135006),(0007020):(1962),,,,..,,.“”,.,,,、、,.,.,,.、..1 、0.1nm~1nm1nm~10nm、、~1μm、、、1μm、、3 3.1 .,,,.(LDF)[5](LMTO,FLAPW,SCF-Xα-SW,LKKR),————、、、、,.3.2 ,、,,(MD),(MC),[7](EM)..(、),,,.,,,.,、,,,,.3.3 ,、、.,、.,,,,、.3.4 .,,、、、;(1~100μm),,,.292()26 3.5 ,,,,.,,、、,、、.3.6 :、,,、、,,,、、.,.4 4.1 1 ,,[9].,.,,,,,.,,,.,,,、..、.,,.1Bi-YIG,.,;,,,.,,KDD..4.2 ,(SEM)、(TEM)、(AEM)、(SPM);、、、、、;X、、..,,,.4.3 2934: .,.,,,,.(CAT).,,CAT,.,.,.,.4.4 .、、、..:,A/D,,D/A,.5 ,,.,,.:[1] .[J].,1997,10:9-12.[2] ,,.[J].,1996,24(2):1-4.[3] .[J].,1998,12(1):1-15.[4] ,.[J].,1989,3(2):97-100.[5] .[J].,1997,(3):27-29..[6] .[J].,1996,4(1):124-127.[7] Corish,.[J].,1991,(1):11-14.[8] ,,.[J].,2000,14(2):20-24.[9] .[J].,1999,15(3):2-5.[10] ,.Bi-YIG[J].,1996,10(5):5-8.[11] .[J].,1996,10(1)1-4.[12] ,.、[J].,1997,26(3):406-409.[13] .[J].,1996,(8):55-59.TherecentdevelopmentofcomputersimulationinmaterialsscienceGAOYing-jun,LIUhui,ZHONGXia-ping(CollegeofMathchematicsandPhysics,GuangxiUniversity,Nanning530004,China)Abstract:Inthispaper,theimportanceofcomputersimulationinmaterialsscienceissummarized.Italsointroducesitsstudyrangeandtechnology,enumeratessomeappliedexamplesofitssyntheticandpreparation,compositionandstructure,performancetestandanalysis,showsitsdevelopmentprospectinmaterialsscience.Keywords:computer;simulation;materialsscience( )294()26