Dynamics Study Of The Dispersal Of Interface Of Ni/Al In The Different Temperature

In metal materials, diffusion is the only way to achieve mass transfer. Nowadays,there are few studies with respect to the effect of temperature on the intermetalliccompounds in the atomic dynamics. The microcosmic mechanisms which on theatomic level have been not very clear. The reports of the study for incipientdiffusionreaction are very rarely. Consequently, in this paper, we study the dispersal behaviorof interface of Ni/Al when the temperature has been changed by using the moleculardynamics method.The activation energy and self-diffusion coefficient of Al have been analogcalculated by using the molecular dynamics method and EAM potential. Alhas beensimulatedcalculated by computer at atomic level when the temperature is300K,350K,400K,450K,500K,550K,600K,650K,700K,750K,800K,850K,900K,950K,1000K, respectively. Then the rule diffusion coefficient changing with the temperaturehas been found. After analysis, theoretical calculations are agree with the value ofexperiment, which proved the feasibility and veracity of the study for themicrocosmic mechanisms of alloy at atomic level. Consequently, the result providedtheoretical reference basis for computer simulation experiment.The Ni/Alinterfacial diffusion have been computer simulated by using the basictheory of molecular dynamics and interface diffusion theory. We have selected thecomputational cells as the objects of study which has576Ni atoms and128Al atoms.Different temperature has been studied in Ni/Al interface diffusion behavior. Thefigure of atom site for interfacial diffusion and the radial distribution function curvehave been got by the Ni/Al interface under different temperature (600K~1300K)response. From the figure of atom site for interfacial diffusion, we found that in thesimulation process, fusion of Al atomic layer for substrate surface, a large number ofNi atoms have spread rapidly in substrate, Al atoms have spread to the substrate at alow speed, mutual diffusion layer thickness increasing, and the atoms in the mutualdiffusion layer are clotting from substrate to surface. These changing process has beenfurther validation in the radial distribution function curve. And the results has beencompared with different temperature and same step size. The results providedtheoretical reference basis formaterial preparation and are very important fortheoretical and application value.