Interatomic potential, phonon spectrum and molecular-dynamics simulation up to 1300K and 10 GPa in YBa2Cu3O7\t-\gd for δ=0 to 1for δ=0 to 1
An empirical interatomic potential for YBa2Cu3O7−δ is determined for different oxygen contents (δ=0 to 1), consisting of Coulomb and short-range interactions. The calculated structure and phonon spectrum, and the results of molecular-dynamics computer simulation on the orthorhombic-to-tetragonal phase transition are in fair agreement with reported experiments.
Volume 43, 2020
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