Sintering reaction and microstructure of MAI(M =Ni,Fe,and Mg)nanoparticles through molecular dynamic

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The sintering-alloying processes of nickel(Ni),iron(Fe),and magnesium(Mg)with aluminum(Al)nanoparticles were studied by molecular dynamics simulation with the analytic embedded-atom model(AEAM)potential.Potential energy,mean heterogeneous coordination number NB,and surface atomic number Nsurf-A were used to monitor the sintering-reaction processes.The effects of surface segregation,heat of formation,and melting point on the sintering-alloying processes were discussed.Results revealed that sintering proceeded in two stages.First,atoms with low surface energy diffused onto the surface of atoms with high surface energy;second,metal atoms diffused with one another with increased system temperature to a threshold value.Under the same initial conditions,the sintering reaction rate of the three systems increased in the order MgAl < FeAl < NiAl.Depending on the initial reaction temperature,the final core-shell(FeAI and MgAl)and alloyed(NiAl and FeAl)nanoconfigurations can be observed.
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