Title of article :
Molecular dynamics simulations of diffusion mechanisms in NiAl Original Research Article
Author/Authors :
B. Soule De Bas، نويسنده , , D. Farkas، نويسنده ,
Issue Information :
دوهفته نامه با شماره پیاپی سال 2003
Abstract :
Molecular dynamics simulations of the diffusion process in ordered B2 NiAl at high temperature were performed using an embedded atom interatomic potential. Diffusion occurs through a variety of cyclic mechanisms that accomplish the motion of the vacancy through nearest neighbor jumps restoring order to the alloy at the end of the cycle. The traditionally postulated six-jump cycle is only one of the various cycles observed and some of these are quite complex. A detailed sequential analysis of the observed six-jump cycles was performed and the results are analyzed in terms of the activation energies for individual jumps calculated using molecular statics simulations.
Keywords :
Diffusion , molecular dynamics , Intermetallics
Journal title :
ACTA Materialia
Journal title :
ACTA Materialia