Study on Pressure-induced Ferroelectric Phase Transition in Bi4Ti3O12 by Molecular Dynamics Simulation

doi:10.3724/SP.J.1077.2011.00491

Abstract

Abstract: Pressure-induced phase transition of Bi₄Ti₃O₁₂ (BIT) was studied using a shell model via molecular dynamics method. The Ti?Ti short range interaction potential was added to increase the accuracy of the simulation. The calculated spontaneous polarizations of ferroelectric orthorhombic B2cb phase BIT single crystal were 39.4μC/cm² in the x direction and 0 in the z direction at 300K, which were in reasonable agreement with the experimental values. The pressure-induced phase transition of BIT was also calculated. It was observed that BIT single crystal underwent two structural transformations at around 6GPa and 20GPa with increasing pressure from -2GPa to 24GPa. The accompanying symmetry changes may be the same as those observed at ambient pressure at elevated temperature. Thus the results provide a theoretical prediction of the pressure-induced phase transition in BIT.

Key words: molecular dynamics, Bi4Ti3O12, pressure, phase transition

CLC Number:

TN384

SUN Ling-Ling, MA Ying, ZHOU Yi-Chun. Study on Pressure-induced Ferroelectric Phase Transition in Bi₄Ti₃O₁₂ by Molecular Dynamics Simulation[J]. Journal of Inorganic Materials, 2011, 26(5): 491-494.

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Study on Pressure-induced Ferroelectric Phase Transition in Bi₄Ti₃O₁₂ by Molecular Dynamics Simulation

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