Model of oxygen diffusion in YBa{sub 2}Cu{sub 3}O{sub 6+{ital x}} with next-nearest-neighbor hopping: A Monte Carlo study

Journal Article · Tue Aug 01 04:00:00 EDT 1995 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.52.4577· OSTI ID:90515

Ausloos, M ^[1]; Pekalski, A ^[2]

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1. SUPRAS, Institute of Physics B5, University of Liege, B-4000 Liege (Belgium)
2. Institute of Theoretical Physics, University of Wroclaw, pl. M. Borna 9, PL-50-205 Wroclaw (Poland)

To the antisymmetric next-nearest-neighbor Ising (ASYNNNI) model of oxygen diffusion in YBa{sub 2}Cu{sub 3}O{sub 6+{ital x}} we have added a possibility for an oxygen atom to jump not only to a nearest neighbor but also to a next-nearest-neighbor site through a jump remaining in the {ital ab} plane. The usual Monte Carlo simulation procedure has been used to calculate the tracer diffusion coefficient which turns out to be less sensitive to the oxygen content than in the standard ASYNNNI model, as found out in experiments. The Arrhenius plots show nearly linear behavior. We have also calculated the average energy per particle in the system. This when plotted as a function of oxygen concentration yielded some information about possible phase transitions in the system. At low temperatures the diffusion is probably taking place along the copper-oxygen chains whereas for higher temperatures and low concentration of oxygen, interchain diffusion as well as reorientation of short oxygen chains is also possible.

• OSTI ID: 90515
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 6 Vol. 52; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ACTIVATION ENERGY
ANISOTROPY
ARRHENIUS EQUATION
BARIUM OXIDES
CHEMICAL REACTION KINETICS
CUPRATES
DIFFUSION
HIGH-TC SUPERCONDUCTORS
INTERSTITIALS
MONTE CARLO METHOD
OXYGEN
STOICHIOMETRY
TEMPERATURE DEPENDENCE
TEMPERATURE RANGE 0065-0273 K
TEMPERATURE RANGE 0273-0400 K
YTTRIUM OXIDES