Crystalline structures of particles interacting through the harmonic-repulsive pair potential

Abstract

The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the temperature of the systems decreases, the particles crystallize into complex structures whose formation have not been anticipated in previous studies on the harmonic-repulsive pair potential. In particular, at certain densities crystallization into the structure $Ia\bar{3}d$ (space group $\#230$) with 16 particles in the unit cell occupying Wyckoff special positions (16b) was observed. This crystal structure has not been observed previously in experiments or in computer simulations of single component atomic or soft matter systems. At another density we observed a liquid which is rather stable against crystallization. Yet, we observed crystallization of this liquid into the monoclinic $C2/c$ (space group $\#15$) structure with 32 particles in the unit cell occupying four different non-special Wyckoff (8f) sites. In this structure particles located at different Wyckoff sites have different energies. From the perspective of the local atomic environment, the organization of particles in this structure resembles the structure of some columnar quasicrystals. At a different value of the density we did not observe crystallization at all despite rather long molecular dynamics runs. At two other densities we observed the formation of the $\beta Sn$ distorted diamond structures instead of the expected diamond structure. Possibly, we also observed the formation of the $R\bar{3}c$ hexagonal lattice with 24 particles per unit cell occupying non-equivalent positions.