Oxygen-ordering phenomena in YBa2Cu3O6+χ studied by Monte Carlo simulation. Phase diagram, structure factor and oxygen equilibrium pressure
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The oxygen order in YBa2Cu3O6+x has been investigated by Monte Carlo simulation with the two-dimensional anisotropic next-nearest-neighbor lattice gas model, the ASYNNNI model. For a specific set of interaction parameters we have calculated the structural phase diagram, the chemical potential, and the structure factor as a function of temperature and wave vector for x=0.4. The phase diagram has been determined from an investigation of the order parameters and their fluctuations as well as by the use of an improved version of the Ferrenberg-Swendsen method. The calculated phase diagram and the widths of the structure factors are in excellent agreement with measured neutron-diffraction data. We suggest that the observation of an orthorhombic distortion, simultaneously with only short-range oxygen order at T=25°C, is due to the freezing-in of an ortho-II domain state with a preferred oxygen chain direction and accordingly only two types of domains. Using thermodynamic relations the chemical potential has been related to the measured oxygen-gas pressure, and it is discussed why only qualitative agreement with experimental data is established.
Originalsprog | Engelsk |
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Tidsskrift | Physica. C, Superconductivity |
Vol/bind | 217 |
Udgave nummer | 1-2 |
Sider (fra-til) | 34-52 |
Antal sider | 19 |
ISSN | 0921-4534 |
DOI | |
Status | Udgivet - 1993 |
Eksternt udgivet | Ja |
ID: 236890581