Reentrant melting and multiple occupancy crystals of bounded potentials: Simple theory and direct observation by molecular dynamics simulations

Physical Review. E
I Nikiteas, D M Heyes

Abstract

Aspects of the phase coexistence behavior of the generalized exponential model (GEM-m) and bounded versions of inverse power potentials based on theory and molecular dynamics (MD) simulation data are reported. The GEM-m potential is ϕ(r)=exp(-r^{m}), where r is the pair separation and m is an adjustable exponent. A simple analytic formula for the fluid-solid envelope of the Gaussian core model which takes account of the known low- and high-density limiting forms is proposed and shown to represent the simulation data well. The bounded inverse power (BIP) potential is ϕ(r)=1/(a^{q}+r^{q})^{n/q}, where a, n, and q are positive constants. The BIP potential multiple occupancy crystal or cluster crystals are predicted to form when q>2 and a>0, for n>3, which compares with the corresponding GEM-m condition of m>2. Reentrant melting should occur for the BIP potential when q≤2 and a>0. MD simulations in which the system was gradually compressed at constant temperature using the BIP potential produced cluster states in the parameter domain expected but it was not possible to establish conclusively whether a multiply occupied crystal or a cluster fluid had formed owing to assembly structural fluctuations. The random phase approximation re...Continue Reading

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