Costa S C, Pizani P S, Rino J P, Borges D S
Universidade Federal de São Carlos, Departamento de Física, Caixa Postal 676-13565-905 São Carlos, SP, Brazil.
J Phys Condens Matter. 2005 Sep 21;17(37):5771-5783. doi: 10.1088/0953-8984/17/37/013.
The temperature- and pressure-induced structural phase transition in PbTiO 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.
采用等焓-等压分子动力学方法，利用有效的两体相互作用势研究了PbTiO中温度和压力诱导的结构相变。通过温度和压力成功再现了四方相向立方相的转变。晶格参数、振动态密度以及声子非谐性随温度和压力的变化行为与实验数据非常吻合。通过对分布函数、配位数和键角分布分析了两体和三体相关性。
