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• W1974454642 abstract "Using a constant-pressure molecular-dynamics simulation, we have investigated the thermodynamics and the dynamics of a two-dimensional diatomic-molecular monolayer undergoing a ferroelastic phase transition. This system closely resembles the delta phase of oxygen molecules adsorbed on a graphite surface. For Lennard-Jones parameters appropriate for the oxygen molecules, we find a first-order transition from an orientationally ordered distorted triangular structure (ferro- elastic phase) to an orientationally disordered equilateral triangular structure (paraelastic phase). The transition temperature is 20.1 K compared with 26 K for oxygen on graphite (coverage approx. =8 molecules (100 A/sup 2/ )) and the entropy associated with this transition is 0.88k/sub B/. The orientational diffusion constant increases by a factor of 30 at the transition. In addition, there is a strong softening of the elastic constants near the transition, particularly in the paraelastic phase; this can be understood in terms of translation-rotation coupling. Comparison between phonon frequencies for certain symmetry directions obtained by using quasiharmonic approximation and molecular-dynamics simulation clearly shows the presence of large anharmonicity effects in the paraelastic phase. A rapid quench from the high-temperature phase to very low temperatures indicates the presence of small clusters (consisting of 6--12 molecules) with both ferroelastic and herringbone ordering. In addition,more » we find a large density of equilateral triangular plaquettes. These give rise to a three-peak structure in the center-of-mass radial distribution function.« less" @default.
• W1974454642 created "2016-06-24" @default.
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• W1974454642 date "1989-01-01" @default.
• W1974454642 modified "2023-09-28" @default.
• W1974454642 title "Ferroelastic phase transition and phonons in a diatomic-molecular monolayer" @default.
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• W1974454642 doi "https://doi.org/10.1103/physrevb.39.677" @default.
• W1974454642 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/9947202" @default.
• W1974454642 hasPublicationYear "1989" @default.
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