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Author: search.filters.author.Limpijumnong, SukitSubject: search.filters.subject.D. Perovskite

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    Sound velocities and elastic properties of PbTiO3 and PbZrO 3 under pressure: First principles study
    (2013-05-01)
    Pandech, Narasak
    ;
    Sarasamak, Kanoknan
    ;
    Limpijumnong, Sukit
    The elastic constants and sound velocities as a function of pressure for perovskite materials PbTiO<inf>3</inf> (PTO) and PbZrO<inf>3</inf> (PZO) were investigated by first principles calculations. Under ambient pressure, the calculated structural parameters were calculated and found to be in good agreement with known values. To study properties under pressure, PTO and PZO were calculated at several reduced volumes, each of which corresponds to the system under pressure. The C<inf>11</inf>, C<inf>12</inf> and C<inf>44</inf> elastic constants are all found to increase with pressure for the pressure range studied. Because the sound velocities are directly derived from the elastic constants, the relationships between the sound velocities and pressure also follow similar trends. The longitudinal modes are all larger than those of the transverse modes. © 2012 Elsevier Ltd and Techna Group S.r.l.