First-principles Calculation for Migration Behavior of Single Particle on TaN(001)Surface AITranslate

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Chinese Library Classification Number:TG146.416[金属学及工艺—金属材料]

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The migration behavior of Ta, Si and N single particles on TaN （001） surface was studied by first -principles calculation. The adsorption energy was calculated of these single particles on TaN （001） surface, as well as their energy change along the migration paths to obtain their migration activation energy. The migration activation energies of Ta,Si and N single particles are 0. 561 eV,1. 386 eV and 0. 940 eV,respectively. Their migration paths are similar to those of Ti,Si and N single particles on TiN （001） surface, but their migration is more difficult.