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• W780135239 abstract "There are few reliable computational techniques applicable to the problem of structural phase behaviour. This is starkly emphasised by the fact that there are still a number of unanswered questions concerning the solid state of some of the simplest models of matter. To determine the phase behaviour of a given system we invoke the machinery of statistical physics, which identifies the equilibrium phase as that which minimises the free-energy. This type of problem can only be dealt with fully via numerical simulation, as any less direct approach will involve making some uncontrolled approximation. In particular, a numerical simulation can be used to evaluate the free-energy difference between two phases if the simulation is free to visit them both. However, it has proven very difficult to find an algorithm which is capable of efficiently exploring two different phases, particularly when one or both of them is a crystalline solid. This thesis builds on previous work [1] (Physical Review Letters 79 p.3002), exploring a new Monte Carlo approach to this class of problem. This new simulation technique uses a global coordinate transformation to switch between two different crystalline structures. Generally, this ‘lattice switch’ is found to be extremely unlikely to succeed in a normal Monte Carlo simulation. To overcome this, extendedsampling techniques are used to encourage the simulation to visit ‘gateway’ microstates where the switch will be successful. After compensating for this bias in the sampling, the free-energy difference between the two structures can be evaluated directly from their relative probabilities. As concrete examples on which to base the research, the lattice-switch Monte Carlo method is used to determine the free-energy difference between the face-centred cubic (fcc) and hexagonal close-packed (hcp) phases of two generic model systems — the hard-sphere and Lennard-Jones potentials. The structural phase behaviour of the hard-sphere solid is determined at densities near melting and in the close-packed limit. The factors controlling the efficiency of the lattice-switch approach are explored, as is the character of the ‘gateway’ microstates. The face-centred cubic structure is identified as the thermodynamically stable phase, and the free-energy difference between the two structures is determined with high precision. These results are shown to be in complete agreement with the results of other authors in the field (published during the course of this work), some of whom adopted the lattice-switch method for their calculations. Also, the results are favourably compared against the experimentally" @default.
• W780135239 created "2016-06-24" @default.
• W780135239 creator A5065442729 @default.
• W780135239 date "2001-01-01" @default.
• W780135239 modified "2023-09-26" @default.
• W780135239 title "Structural Phase Behaviour Via Monte Carlo Techniques" @default.
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