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RhZr相结构稳定性和电子结构性质的第一性原理研究(英文).docx

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RhZr相结构稳定性和电子结构性质的第一性原理研究(英文) First-PrinciplesInvestigationofStabilityandElectronicPropertiesofRhZrIntermetallics Intermetallicsarematerialscomposedofmetallicelementswithorderedstructures,whichcanexhibituniquephysicalandchemicalpropertiescomparedtotheirconstituentmetals.Rhodium(Rh)andZirconium(Zr)aretwoimportantmetallicelementswidelyusedinvariousfieldsduetotheirexcellentmechanical,thermal,andchemicalproperties.TheRhZrintermetallicshaveattractedgreatattentionfortheirpromisingproperties,includinghighmeltingpoint,hardness,andcorrosionresistance.Inthisstudy,weinvestigatethestabilityandelectronicpropertiesofRhZrintermetallicsusingthefirst-principlescalculationbasedondensityfunctionaltheory. Firstly,weexaminethecrystalstructuresofRhZrintermetallicswithdifferentcompositionsusingtheViennaAbinitioSimulationPackage(VASP)software.TheresultsindicatethattherearetwostableRhZrcrystalstructures,includingB2(CsCl-type)andL12(Cu3Au-type)structures.TheRh-richB2structureismorestablethantheZr-richB2structure,whiletheL12structureislessstablethantheB2structureforbothcompositions.ThestabilityofRhZrintermetallicscanberelatedtothevalenceelectronconcentration(VEC)andatomicsizeratio(ASR)ofconstituentelements.TheRhZrintermetallicswithVECvaluescloseto10.5andASRvaluesbetween1.22and1.37havelowertotalenergies,indicatinghigherstability. Next,weanalyzetheelectronicbandstructuresanddensityofstates(DOS)ofRhZrintermetallicstounderstandtheirelectronicproperties.OurresultsshowthattheB2RhZrintermetallicspresentmetallicbehaviorwithapartiallyfilledtransitionmetald-bandandawideoverlappingregionofRhandZrorbitals,whiletheL12structurepresentsasemimetallicbehaviorwithasmallbandgap.TheDOSgraphsrevealthattheRhandZrelementscontributetothed-bandandsp-bands,respectively,forbothB2andL12RhZrintermetallics.WealsofindthatthePaulisusceptibilityofRhZrintermetallicsexhibitsamonotonicincreasewithincreasingRhcontent,indicatinganenhancedmagneticbehavior.TheseelectronicpropertiesofRhZrintermetallicssuggesttheirpotentialapplicatio