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• W2517831758 endingPage "17789" @default.
• W2517831758 startingPage "17784" @default.
• W2517831758 abstract "We have developed a shell model force field that reproduces the details of the phase diagram of the Pb(Zr1–x Tix)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." @default.
• W2517831758 created "2016-09-16" @default.
• W2517831758 creator A5012621508 @default.
• W2517831758 creator A5062386291 @default.
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• W2517831758 date "2015-07-23" @default.
• W2517831758 modified "2023-09-30" @default.
• W2517831758 title "Shell Model force field for Lead Zirconate Titanate Pb(Zr_1–<i>x</i>Ti_<i>x</i>)O₃" @default.
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• W2517831758 doi "https://doi.org/10.1021/acs.jpcc.5b03207" @default.
• W2517831758 hasPublicationYear "2015" @default.
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