Energy localization on the Al sublattice of Pt3Al with L12 order

Abstract

A three-dimensional molecular-dynamics model of Pt3Al with L12 order was developed and found to support the excitation of discrete breathers (DBs) and energy localization on the Al sublattice. For an initial lattice temperature of 0 K, large-amplitude DBs polarized along [100] are found to be very weakly damped, retaining most of their initial energy for more than 1000 cycles, while DBs polarized along [111] damped out over ∼15 cycles. Because the DBs and their dissipation channels are confined to the Al sublattice, long-lived nonequilibrium states with large energy differences between the Al and Pt sublattices occur. Since collisions during irradiation more efficiently generate lattice vibrations in light atoms than heavy atoms, such nonequilibrium states may occur and alter the relaxation processes occurring during radiation damage.