Oxygen-ordering phenomena in YBa2Cu3O6+χ studied by Monte Carlo simulation. Phase diagram, structure factor and oxygen equilibrium pressure

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Oxygen-ordering phenomena in YBa2Cu3O6+χ studied by Monte Carlo simulation. Phase diagram, structure factor and oxygen equilibrium pressure. / Fiig, T.; Andersen, J. V.; Andersen, N. H.; Lindgård, P. A.; Mouritsen, O. G.; Poulsen, H. F.

In: Physica. C, Superconductivity, Vol. 217, No. 1-2, 1993, p. 34-52.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Fiig, T, Andersen, JV, Andersen, NH, Lindgård, PA, Mouritsen, OG & Poulsen, HF 1993, 'Oxygen-ordering phenomena in YBa2Cu3O6+χ studied by Monte Carlo simulation. Phase diagram, structure factor and oxygen equilibrium pressure', Physica. C, Superconductivity, vol. 217, no. 1-2, pp. 34-52. https://doi.org/10.1016/0921-4534(93)90792-O

APA

Fiig, T., Andersen, J. V., Andersen, N. H., Lindgård, P. A., Mouritsen, O. G., & Poulsen, H. F. (1993). Oxygen-ordering phenomena in YBa2Cu3O6+χ studied by Monte Carlo simulation. Phase diagram, structure factor and oxygen equilibrium pressure. Physica. C, Superconductivity, 217(1-2), 34-52. https://doi.org/10.1016/0921-4534(93)90792-O

Vancouver

Fiig T, Andersen JV, Andersen NH, Lindgård PA, Mouritsen OG, Poulsen HF. Oxygen-ordering phenomena in YBa2Cu3O6+χ studied by Monte Carlo simulation. Phase diagram, structure factor and oxygen equilibrium pressure. Physica. C, Superconductivity. 1993;217(1-2):34-52. https://doi.org/10.1016/0921-4534(93)90792-O

Author

Fiig, T. ; Andersen, J. V. ; Andersen, N. H. ; Lindgård, P. A. ; Mouritsen, O. G. ; Poulsen, H. F. / Oxygen-ordering phenomena in YBa2Cu3O6+χ studied by Monte Carlo simulation. Phase diagram, structure factor and oxygen equilibrium pressure. In: Physica. C, Superconductivity. 1993 ; Vol. 217, No. 1-2. pp. 34-52.

Bibtex

@article{9b010622155e4d8fa0dc1117b06df146,
title = "Oxygen-ordering phenomena in YBa2Cu3O6+χ studied by Monte Carlo simulation. Phase diagram, structure factor and oxygen equilibrium pressure",
abstract = "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.",
author = "T. Fiig and Andersen, {J. V.} and Andersen, {N. H.} and Lindg{\aa}rd, {P. A.} and Mouritsen, {O. G.} and Poulsen, {H. F.}",
year = "1993",
doi = "10.1016/0921-4534(93)90792-O",
language = "English",
volume = "217",
pages = "34--52",
journal = "Physica C: Superconductivity and its Applications",
issn = "0921-4534",
publisher = "Elsevier",
number = "1-2",

}

RIS

TY - JOUR

T1 - Oxygen-ordering phenomena in YBa2Cu3O6+χ studied by Monte Carlo simulation. Phase diagram, structure factor and oxygen equilibrium pressure

AU - Fiig, T.

AU - Andersen, J. V.

AU - Andersen, N. H.

AU - Lindgård, P. A.

AU - Mouritsen, O. G.

AU - Poulsen, H. F.

PY - 1993

Y1 - 1993

N2 - 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.

AB - 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.

U2 - 10.1016/0921-4534(93)90792-O

DO - 10.1016/0921-4534(93)90792-O

M3 - Journal article

AN - SCOPUS:0027694590

VL - 217

SP - 34

EP - 52

JO - Physica C: Superconductivity and its Applications

JF - Physica C: Superconductivity and its Applications

SN - 0921-4534

IS - 1-2

ER -

ID: 236890581