Phase behavior of the quantum Lennard-Jones solid
نویسندگان
چکیده
منابع مشابه
Pressure dependent study of the solid-solid phase change in 38-atom Lennard-Jones cluster.
Phase change phenomena in clusters are often modeled by augmenting physical interaction potentials with an external constraining potential to handle evaporation processes in finite temperature simulations. These external constraining potentials exert a pressure on the cluster. The influence of this constraining pressure on phase change phenomena in 38-atom Lennard-Jones clusters is investigated...
متن کاملPhase diagrams of Lennard-Jones fluids
Smit and Frenkel’ have shown that the phase diagram of the two-dimensional Lennard-Jones fluid depends largely on the details of the truncation of the potential. In this Note, Gibbs-ensemble calculations are reported for the three-dimensional Lennard-Jones fluid. As expected, the phase diagram for this system also depends significantly on the details of the truncation. The Lennard-Jones potenti...
متن کاملQuantum transitions in Lennard-Jones clusters.
The ground states of Lennard-Jones (LJ) clusters are estimated by finding the Gaussian wave packets that minimize the energy functional. A "phase diagram" for LJ_{n} as a function of size (n=31,...,45) and de Boer quantum delocalization length (Lambdain[0;0.3]) is constructed, showing the stability ranges for the two competing structural motifs, the Mackay and anti-Mackay icosahedra. An increas...
متن کاملThe role of fcc tetrahedral subunits in the phase behavior of medium sized Lennard-Jones clusters.
The free energy of a 600-atom Lennard-Jones cluster is calculated as a function of surface and bulk crystallinity in order to study the structural transformations that occur in the core of medium sized clusters. Within the order parameter range studied, we find the existence of two free energy minima at temperatures near freezing. One minimum, at low values of both bulk and surface order, belon...
متن کاملMolecular simulation of the vapor-liquid phase behavior of Lennard-Jones mixtures in porous solids.
We present vapor-liquid phase coexistence curves for binary fluid mixtures in a disordered porous solid. The porous material is modeled as a collection of randomly dispersed hard spheres. A variant of the Monte Carlo Gibbs ensemble method [J. K. Brennan and W. Dong, J. Chem. Phys. 116, 8948 (2002)] is used to simulate Lennard-Jones fluid mixtures at several porosities: 0.9, 0.95, and 0.975. Eff...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2020
ISSN: 0021-9606,1089-7690
DOI: 10.1063/5.0017973