该【Fe-Cr-Ni合金中点缺陷形成及相互作用的第一性原理研究 】是由【niuwk】上传分享，文档一共【2】页，该文档可以免费在线阅读，需要了解更多关于【Fe-Cr-Ni合金中点缺陷形成及相互作用的第一性原理研究 】的内容，可以使用淘豆网的站内搜索功能，选择自己适合的文档，以下文字是截取该文章内的部分文字，如需要获得完整电子版，请下载此文档到您的设备，方便您编辑和打印。Fe-Cr-Ni合金中点缺陷形成及相互作用的第一性原理研究Title:FirstPrinciplesStudyontheFormationandInteractionofPointDefectsinFe-Cr-NiAlloysAbstract:Fe-Cr-,weemployfirstprinciplescalculationsbasedondensityfunctionaltheory(DFT)toinvestigatetheenergeticsandpropertiesofpointdefectsinFe-Cr-:Pointdefects,includingvacancies,interstitials,andsubstitutionalimpurities,,suchaschromium(Cr)andnickel(Ni),cansignificantlyaffecttheformationandbehaviorofpointdefectsinFe-Cr-:,weemployedtheViennaAbInitioSimulationPackage(VASP)tocalculatetheformationenergies,migrationenergies,andelectronicstructuresofvariouspointdefectsinFe-Cr-(PAW)methodwiththegeneralizedgradientapproximation(GGA)todescribeexchange-:Weinvestigatedtheformationenergiesofvacancies,interstitials,andsubstitutionalimpuritiesinFe-Cr-,,,theelectronicstructuresofdefectswereanalyzed,:WefindthatCrandNiatomstendtosegregatearoundvacanciesandinterstitials,-richclusterscanactaseffectivebarriersfordefectdiffusion,therebyenhancingthemechanicalstrengthofFe-Cr-,:Inthisstudy,weconductedafirstprinciplesinvestigationontheformationandinteractionofpointdefectsinFe-Cr--Cr-:Firstprinciplescalculations,pointdefects,Fe-Cr-Nialloys,formationenergies,migrationenergies,electronicstructures.
Fe-Cr-Ni合金中点缺陷形成及相互作用的第一性原理研究 来自淘豆网m.daumloan.com转载请标明出处.
