简介:AMonteCarlosimulation,withtheenergeticsdescribedbytheembeddedatommethod,hasbeenemployedtostudythephysicalbehaviourofboronatomsduringrelaxationoftheNi3AlBxgrainboundary,IthasalsobeenusedtocalculatenotonlythepeakconcentrationsofNiandBandthevalleyconcentrationofAlatthegrainboundary,butalsothedependenceofthegrainboundarycohesionontheBbulkconcentration.DuringrelaxationofimpureNi3Algrainboundaries,wesuggestthat,asthesegregatingspecies,theBatomseitherinsertintointersticesinthegrainboundaryorsubstituteNiatoms.Meanwhile,astheinducingspecies,theyinduceNiatomstosubstituteforAlatoms.Calculationsshowthatintheequilibrium,whentheBbulkconcentrationxincreasesfrom0.1to0.9thepeakconcentrationofBincreases,thepeakconcentrationofNimaximizeswhilethevalleyconcentrationofAlminimizesatx=0.5,Thecalculationsalsoshowthebestcohesionofthegrainboundaryatx=0.5。