The possibility of existence of nonlinear localized vibrational modes in an A 3 B two-dimensional crystal with pairwise interatomic bonds is demonstrated. Such modes are easily realized when the difference between masses of atoms A and B is significant and the spectrum of small-amplitude crystal vibrations has a sufficiently wide gap. The influence of the uniform tension/compression deformation on the small-amplitude crystal vibration spectrum and on the existence of nonlinear localized modes is investigated.

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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.

An interstitial atom placed in a close‐packed atomic row of a crystal is called crowdion. Such defects are highly mobile, they can move along the row transporting mass and energy. In the present study the concept of the classical supersonic crowdion is generalized to N‐crowdion in which not one but N atoms move simultaneously at a high speed. With the help of molecular dynamics simulations for fcc Morse crystal it is demonstrated that N‐crowdions are much more efficient in mass transport being able to propagate through larger distances having smaller total energy than the classical 1‐crowdion.

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