2017/08/21 by Robin van Damme, Berend van der Meer, J. J. van den Broeke +3
Chemistry · Materials Science · Physics and Astronomy · #Atomic packing factor #Chemistry #Condensed matter physics #Crystal (programming language) #Crystallography #Cubic crystal system #Geometry #Material Dynamics and Properties #Materials science #Molecular dynamics #Molecular physics #Monte Carlo method #Particle (ecology) #Phase (matter) #Phase diagram #Physics #Pickering emulsions and particle stabilization #Plane (geometry) #Symmetry (geometry) #Theoretical and Computational Physics #Vacancy defect #cond-mat.soft
paper · pdf · doi:10.1063/1.5001483
8 pages, 8 figures, to be published in Journal of Chemical Physics
arxiv created 2017/08/21 · openalex publication_date 2017/09/22 · arxiv updated 2017/10/11 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/08
We use computer simulations to study the phase behaviour for hard, right rhombic prisms as a function of the angle of their rhombic face (the "slant" angle). More specifically, using a combination of event-driven molecular dynamics simulations, Monte Carlo simulations, and free-energy calculations, we determine and characterize the equilibrium phases formed by these particles for various slant angles and densities. Surprisingly, we find that the equilibrium crystal structure for a large range of slant angles and densities is the simple cubic crystal-despite the fact that the particles do not have cubic symmetry. Moreover, we find that the equilibrium vacancy concentration in this simple cubic phase is extremely high and depends only on the packing fraction and not the particle shape. At higher densities, a rhombic crystal appears as the equilibrium phase. We summarize the phase behaviour of this system by drawing a phase diagram in the slant angle-packing fraction plane.