Shell Model force field for Lead Zirconate Titanate Pb(Zr1–x Ti x )O3

We have developed a shell model force field that reproduces the details of the phase diagram of the Pb­(Zr1–x Ti x )­O3(PZT) solid solution compound, including the low- and high-temperature phases of PbZrO3 and PbTiO3. The developed force field supports the temperature-induced phase transitions from cubic to low symmetry phases over the whole composition range and additionally reproduces the composition driven phase transitions. Indeed, the increase of Ti content induces a phase change of PZT from rhombohedral to tetragonal symmetry, mediated by a monoclinic phase, all in excellent agreement with the experiments.