The fullerene family, whose most popular members are the spherical C${}_{60}$ and C${}_{70}$ molecules, has recently added a new member, the cube-shaped carbon molecule C${}_8$ called a cubene. A molecular crystal based on fullerenes is called fullerite. In this work, based on relaxational molecular dynamics, two fullerites based on cubenes are described for the first time, one of which belongs to the cubic system, and the other to the triclinic system. Potential energy per atom, elastic constants, and mechanical stress components are calculated as functions of lattice strain. It has been established that the cubic cubene crystal is metastable, while the triclinic crystal is presumably the crystalline phase in the ground state (the potential energies per atom for these two structures are −0.0452 and −0.0480 eV, respectively).The cubic phase has a lower density than the monoclinic one (volumes per cubene are 101 and 97.7 Å${}^3$). The elastic constants for the monoclinic phase are approximately 4% higher than those for the cubic phase. The presented results are the first step in studying the physical and mechanical properties of C${}_8$ fullerite, which may have potential for hydrogen storage and other applications. In the future, the influence of temperature on the properties of cubenes will be analyzed.

In metals subjected to ion implantation or irradiation, mass transfer by supersonic crowdion clusters takes place. The interaction between supersonic 2-crowdions moving in parallel close-packed atomic rows has been studied only in 2D Morse lattice and here it is analysed with the use of molecular dynamics simulations in fcc platinum.

In this work, the mass transfer along an octahedral channel in an fcc copper single crystal is studied for the first time using the method of molecular dynamics. It is found that the initial position of the bombarding atom, outside or inside the crystal, does not noticeably affect the dynamics of its motion. The higher the initial velocity of the bombarding atom, the deeper its penetration into the material. It is found out how the place of entry of the bombarding atom into the channel affects its further dynamics. The greatest penetration depth and the smallest dissipation of kinetic energy occurs when the atom moves exactly in the center of the octahedral channel. The deviation of the bombarding atom from the center of the channel leads to the appearance of other velocity components perpendicular to the initial velocity vector and to an increase in its energy dissipation. Nevertheless, the motion of an atom along the channel is observed even when the entry point deviates from the center of the channel by up to 0.5 Å. The dissipated kinetic energy spent on the excitation of the atoms forming the octahedral channel is nearly proportional to the deviation from the center of the channel. At sufficiently high initial velocities of the bombarding atom, supersonic crowdions are formed, moving along the close-packed direction $⟨\overline{1}10⟩$, which is perpendicular to the direction of the channel. The results obtained are useful for understanding the mechanism of mass transfer during ion implantation and similar experimental techniques.

In the case where an interstitial atom is located in a close-packed atomic row of the crystal lattice, it is called a crowdion. Crowdions play an important role in the processes of mass and energy transfer resulting from irradiation, severe plastic deformation, ion implantation, plasma and laser processing, etc. In this work, supersonic N-crowdions ($N=1, 2$) in fcc lattices of lead and nickel are studied by the method of molecular dynamics. Modeling shows that the propagation distance of a supersonic 2-crowdion in lead at a high initial velocity is less than that of a supersonic 1-crowdion. In other fcc metals studied, including nickel, supersonic 2-crowdions have a longer propagation distance than 1-crowdions. The relatively short propagation distance of supersonic 2-crowdions in lead is due to their instability and rapid transformation into supersonic 1-crowdions. This feature of the dynamics of supersonic N-crowdions in lead explains its high radiation-shielding properties.