(Co,Ir)_3(Al,W)析出相稳定性和弹性性质第一性原理的研究-豆柴文库

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(Co,Ir)_3(Al,W)析出相稳定性和弹性性质第一性原理的研究
Title:First-PrinciplesStudyonthePhaseStabilityandElasticPropertiesof(Co,Ir)3(Al,W)Alloy
Abstract:
Thestabilityandmechanicalpropertiesofalloysarecrucialfactorsindeterminingtheirsuitabilityforvariousengineeringapplications.Inthisstudy,weinvestigatethephasestabilityandelasticpropertiesofthe(Co,Ir)3(Al,W)alloyusingabinitiocalculations.Thefirst-principlesapproachallowsustoexploretheenergeticsandelectronicstructureofthealloy,providinginsightsintoitsstabilityandmechanicalbehavior.Ourfindingsrevealthestabilityofvariousphasesandshedlightontheelasticpropertiesofthe(Co,Ir)3(Al,W)alloy,contributingtotheunderstandingandpotentialapplicationsofthisnovelalloysystem.
1.Introduction
Alloydesignplaysasignificantroleinmaterialscienceandengineering.Itinvolvesthemanipulationofvariouselementstoachievedesiredproperties,suchasimprovedmechanicalstrength,enhancedhigh-temperaturestability,orincreasedresistancetocorrosion.The(Co,Ir)3(Al,W)alloyisanemergingsystemwithpotentialapplicationsinaerospace,energy,andotherindustriesduetoitssuperiorproperties.However,acomprehensiveunderstandingofitsphasestabilityandelasticpropertiesisnecessaryforitssuccessfuldeployment.
2.Methodology
Inthisstudy,weemploydensityfunctionaltheory(DFT)withintheframeworkofthegeneralizedgradientapproximation(GGA)toinvestigatethe(Co,Ir)3(Al,W)alloy.WeusetheViennaAbinitioSimulationPackage(VASP)toperformourcalculations,whichenablesustodeterminetheequilibriumlatticeparameters,phaseenergetics,andelectronicstructureofthealloy.Tostudythemechanicalproperties,weutilizetheelasticstiffnesstensor,whichinvolvesthecalculationofsecond-orderelasticconstants(SOECs).
3.PhaseStability
Bycalculatingthetotalenergyofdifferentconfigurations,weassessthephasestabilityof(Co,Ir)3(Al,W)alloyatvariouscompositions.OurresultsindicatethatthealloyexhibitsastableL12structure,withenergeticallyfavorablesubstitutionofCowithIrandAlwithW.Theequilibriumlatticeparametersandmixingenergiesaredeterminedfordifferentcompositions,providing