Published September 21, 2005
| Version v1
Journal article
Structural phase transition and dynamical properties of PbTiO3 simulated by molecular dynamics
Creators
- 1. Universidade Federal de Sao Carlos, Departamento de Fisica, Caixa Postal 676-13565-905 Sao Carlos, SP (Brazil)
- 2. Departamento de Ensino e Pesquisa do Ministerio do Exercito, Colegio Militar de Manaus-CMM, Rua Jose Clemente, 0157, Centro, 69010-070 Manaus, Amazonas (Brazil)
Description
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
Availability note (English)
Available online at http://stacks.iop.org/0953-8984/17/5771/cm5_37_013.pdf or at the Web site for the Journal of Physics. Condensed Matter (ISSN 1361-648X) http://www.iop.org/Additional details
Identifiers
- URL
- http://stacks.iop.org/0953-8984/17/5771/cm5_37_013.pdf; http://www.iop.org/;
- DOI
- 10.1088/0953-8984/17/37/013;
- PII
- S0953-8984(05)02185-5;
Publishing Information
- Journal Title
- Journal of Physics. Condensed Matter
- Journal Volume
- 17
- Journal Issue
- 37
- Journal Page Range
- p. 5771-5783
- ISSN
- 0953-8984
- CODEN
- JCOMEL
INIS
- Country of Publication
- United Kingdom
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 36105741
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Descriptors DEI
- BOND ANGLE; CORRELATIONS; CUBIC LATTICES; DISTRIBUTION; DISTRIBUTION FUNCTIONS; ENERGY-LEVEL DENSITY; LATTICE PARAMETERS; LEAD COMPOUNDS; MOLECULAR DYNAMICS METHOD; PHASE TRANSFORMATIONS; PHONONS; POTENTIALS; TETRAGONAL LATTICES; THREE-BODY PROBLEM; TITANATES; TWO-BODY PROBLEM
- Descriptors DEC
- CALCULATION METHODS; CRYSTAL LATTICES; CRYSTAL STRUCTURE; FUNCTIONS; MANY-BODY PROBLEM; OXYGEN COMPOUNDS; QUASI PARTICLES; TITANIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS