二元復(fù)合氧化物α-(Al1-xYx)2O3的結(jié)構(gòu)與性質(zhì)的理論研究.pdf

1、河北工業(yè)大學(xué)碩士學(xué)位論文二元復(fù)合氧化物α(Al1xYx)2O3的結(jié)構(gòu)與性質(zhì)的理論研究姓名：王艷波申請(qǐng)學(xué)位級(jí)別：碩士專業(yè)：理論物理指導(dǎo)教師：宋慶功201012二元復(fù)合氧化物α（Al1xYx）2O3的結(jié)構(gòu)與性質(zhì)的理論研究iiTHEETICALSTUDYONSTRUCTUREPROPERTYOFBINARYCOMPOSITEOXIDEα(Al1xYx)2O3ABSTRACTInthispaperbinarycompositeoxidesα(A

2、l1xYx)2O3arestudiedindertoexplenewtypesmaterialswithstablestructurecomprehensiveperfmance.Thisisofgreatimptancefdevelopingantioxidationmaterialsaswellasotherfunctionalmaterials.Twelvefirstprinciplescalculationschemesbase

3、dondensityfunctionaltheyweredesignedusedtomakecalculationonthreekindsofcompoundαAl2O3αY2O3YAP(YAlO3).ItwasfoundthatthecalculatedresultswithGGAPW91Ontheflyschemeweremostlyclosetothereptedexperimentaldata.Accdinglythissche

4、mewasemployedtocompletecalculationoncrystalsαAl2O3αY2O3YAG(Y3Al5O12)YAP(YAlO3)YAM(Y4Al2O9)α(Al34Y14)2O3α(Al14Y34)2O3.ThefmationenergieselectronicstructurespopulationsmechanicalpropertiesofYAGYAPwerestudiedtheresultsindic

5、ateYAGYAPareallofgoodstructuralstabilityconfirmedbyother’sexperimentalevidence.TheanalysisofthemechanicalpropertiesshowsthatYAGYAPbelongtothebrittlematerial.ThefmationenergieselectronicstructurespopulationsofYAMwerestudi

6、edtheresultsshowthatYAMcrystalismestablethanαAl2O3YAGYAPcrystals.Thestructuremodelsofα(Al34Y14)2O3α(Al14Y34)2O3aretentativelydesignedtheirfmationenergyelectronicstructurepopulationswerecalculatedanalyzed.Theresultsshowth

7、eirstructure’sstabilityα(Al14Y34)2O3ismestablethanα(Al34Y14)2O3.Thismaybesuggestinganewtypeofpromisingmaterial.TheresultsshowthatYAGYAPYAMα(Al34Y14)2O3α(Al14Y34)2O3areinsulats.InthesebinarycompositeoxidesbondsOAlOYarecom