简介:WehavecalculatedtheelectronicstructuresofCo2FeAl1-xSix(101)surfaceusingfirst-principlesmethodbasedonthedensityfunctionaltheory.Becauseofthesurfaceeffect,theminorityspinbandgapattheFermileveldisappearsatthesurfaceofbulkCo2FeAl1-xSix.However,beneaththesurface,theminorityspingapopensattheFermilevel,whichindicatesthattheelectronicstructuresofCo2FeAl1-xSix(101)be-comeclosetothatofbulkphase.Accordingly,theCo2FeAl1-xSix(101)surfaceisacompositetri-layerstructurethatcorrespondstotheweakeningofhalf-metallicpropertyinCo2FeAl1-xSixfilms.Eventhough,thespinpolarizationofCo2FeAl1-xSix(101)surfaceisstilllargerthanthatofCo2FeAlorCo2FeSimaterials,makingCo2FeAl1-xSixapromisingspintronicsmaterial.
简介:TheeffectsofheattreatmentsonthephasetransformationbehaviorofTi49Ni49.5Fe1V0.5andTi48Ni48.5Fe1V2.5alloyswereinvestigated.TheresultsindicatethatthealloyssubjectedtodifferentheattreatmentshaveB2structureatroomtemperature.AllthespecimensexhibitatwostageB2→R→B190martensitictransformationoncooling,butaB190→B2one-stagereversemartensitictransformationonheatingexceptagedA1alloy,whichundergoesanabnormaltwo-stagetransformationuponheating.ThephasetransformationtemperaturesareaffectedbyheattreatmentsandVcontent,whichcanbeattributedtothevariationofthesecond-phaseparticlescontentinthematrix.
简介:ThermodynamicmodelsofcalculatingmassactionconcentrationsforstructuralunitsorioncouplesinRbCl-H2ObinaryandRbCl-RbNO3-H2Oternarystrongelectrolyteaqueoussolutionsweredevelopedbasedontheionandmoleculecoexistencetheoryat298.15K.Atransformationcoefficientisneededtocomparethecalculatedmassactionconcentrationandthereportedactivitybecausetheyareobtainedatdifferentstandardstatesandconcentrationunits.TheresultsshowthatthetransformationcoefficientsbetweenthecalculatedmassactionconcentrationsandthereportedactivitiesofthesamestructuralunitsorioncouplesinRbCl-H2ObinaryandRbCl-RbNO3-H2Oternarystrongelectrolyteaqueoussolutionschangeinaverynarrowrange.ThetransformedmassactionconcentrationsofstructuralunitsorioncouplesinRbCl-H2Obinarysystemareingoodagreementwiththereportedactivities.ThetransformedmassactionconcentrationsofRbClandRbNO3inRbCl-RbNO3-H2Oternarysolutionarealsoingoodagreementwiththereportedactivities,aRbCland3RbNOa,withdifferenttotalionicstrengthsas0.01,0.05,0.1,0.5,1.0,1.5,2.0,3.0and3.5mol/kg,respectively.AllthoseresultsmeanthedevelopedthermodynamicmodelofstrongelectrolyteaqueoussolutionscanreflectstructuralcharacteristicsofRbCl-H2ObinaryandRbCl-RbNO3-H2Oternarystrongelectrolyteaqueoussolutionsandthemassactionconcentrationalsostrictlyfollowsthemassactionlaw.
简介:晶体结构和加氢行为(La_(1-x)Mg_x)_3Al(x=0.1,0.2,0.3,和0.4)合金被调查。这被发现有x=的合金0.1La和第0.2consi(Mg,艾尔),La,和一个新奇阶段。新奇阶段作为La_2Al被决定。当Mg满足增加,La_2Al的数量减少,这被显示出。当x增加到0.3时,onlyLa(Mg,艾尔)并且La_2Al的小数量存在。当x是0.4时,La_2Al阶段消失,合金包含两La(Mg,艾尔)并且La(艾尔,Mg)_2洗阶段。(La_(0.9)Mg_(0.1))_3Al并且(La_(0.7)Mg_(0.3))_3Al合金能被氢的吸收在473K分解成LaH_3,MgH_2,和La_2Al_5。