First Principles Study of Al(100) Twisted Interfaces
First principles density functional calculations have been performed for a number of Al(100) twisted interfaces with the purpose to investigate the most stable atomic structures. Orientation dependence of interface energy normalized to bulk is established and discussed. The obtained results can be used to model grain growth in molecular dynamics studies.
R. Kozubski, G.E. Murch and P. Zięba
R. Sot and J. Piechota, "First Principles Study of Al(100) Twisted Interfaces ", Solid State Phenomena, Vol. 129, pp. 131-136, 2007