Abstract
In this work we have employed atomistic simulation to model some
mechanical and elastic properties of the Ba2BiTaO6 compound under
pressure changes. For this, we have assumed an interionic pairwise
potential data that fit well the compound structure at room pressure and
temperature. The potential is very sensitive to the structural phase
transition induced by the hydrostatic pressure that this compound
undergoes at around 4 GPa. (C) 2007 Elsevier B.V. All rights reserved.
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