Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 119, Issue 31, Pages 17784-17789Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.5b03207
Keywords
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Funding
- National Measurement Office of the UK Department of Business Innovation and Skills
- European Metrology Research Programme (EMRP) Project IND54 Nanostrain
- EMRP within EURAMET
- European Union
- EPSRC [EP/L000202]
- Office of Science and Technology through EPSRC's High End Computing Programme
- EPSRC [EP/L000202/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/L000202/1] Funding Source: researchfish
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We have developed a shell model force field that reproduces the details of the phase diagram of the Pb(Zr1-x Ti-x)O-3(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.
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