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Updated: Dec 21, 2025

Chemical Synthesis of Porous Barium Titanate Thin Film and Thermal Stabilization of Ferroelectric Phase by Porosity-Induced Strain
Published on: March 27, 2018
Structural phase transition and dynamical properties of PbTiO3 simulated by molecular dynamics
S C Costa1, P S Pizani, J P Rino
1Universidade Federal de São Carlos, Departamento de Física, Caixa Postal 676-13565-905 São Carlos, SP, Brazil.
Abstract:
The temperature- and pressure-induced structural phase transition in PbTiO3 is studied with the isoenthalpic-isobaric molecular-dynamics method, using an effective two-body interaction potential. The tetragonal to cubic transformation is successfully reproduced with both temperature and pressure. The behaviour of lattice parameters, vibrational density of states, and phonon anharmonicity with temperature and pressure are in very good agreement with experimental data. Two- and three-body correlations were analysed through pair distribution functions, coordination numbers and bond-angle distributions.
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