Monte Carlo simulations of strain effects in a lattice gas: Twin domain formations due to oxygen and cation ordering in the high-temperature superconductor YBa2Cu3O6+x
Stephan Mannstaedt, G. Stuart Pawley
DOI 10.1103/PhysRevB.62.4169 · Physical Review B
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Abstract
The asymmetric next-nearest-neighbor interaction model, widely used to describe the oxygen ordering in YBa2Cu3O6+x, has been extended to cover the effects of strain by use of a two-stage on-lattice Monte Carlo procedure. Strain builds up through oxygen ordering and is released by the movement of Cu cations into interstitial sites. The resulting twin domain structure indicates how the crystal structure might rearrange itself to release strain. The extra model parameters needed for implementing strain have been derived from pertinent experimental data. Simulations show that the strain in the model can account for the generation of twin domains, and that the width of the simulated twin domains is in good agreement with experiment. Order-parameter analyses indicate a lowering of about 50 K in the orthorhombic to tetragonal phase transition.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| YBa2Cu3O6+x Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
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