3 research outputs found
First principles based atomistic modeling of phase stability in PMN-xPT
We have performed molecular dynamics simulations using a shell model
potential developed by fitting first principles results to describe the
behavior of the relaxor-ferroelectric (1-x)PbMg1/3Nb2/3O3-xPbTiO3 (PMN-xPT) as
function of concentration and temperature, using site occupancies within the
random site model. In our simulations, PMN is cubic at all temperatures and
behaves as a polar glass. As a small amount of Ti is added, a weak polar state
develops, but structural disorder dominates, and the symmetry is rhombohedral.
As more Ti is added the ground state is clearly polar and the system is
ferroelectric, but with easy rotation of the polarization direction. In the
high Ti content region, the solid solution adopts ferroelectric behavior
similar to PT, with tetragonal symmetry. The ground state sequence with
increasing Ti content is R-MB-O-MC-T. The high temperature phase is cubic at
all compositions. Our simulations give the slope of the morphotropic phase
boundaries, crucial for high temperature applications. We find that the phase
diagram PMN-xPT can be understood within the random site model.Comment: 27 pages, 9 figure