Waghmare, Umesh V. ; Cockayne, Eric J. ; Burton, Benjamin P. (2003) Ferroelectric phase transitions in nano-scale chemically ordered PbSc0.5Nb0.5O3 using a first-principles model Hamiltonian Ferroelectrics, 291 (1). pp. 187-196. ISSN 0015-0193
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Official URL: http://www.tandfonline.com/doi/abs/10.1080/0015019...
Related URL: http://dx.doi.org/10.1080/00150190390222682
Abstract
Effects of chemical order, disorder, short range order, and anti-phase boundaries on phase transitions and dielectric properties of PbSc½Nb½O3 are studied through molecular dynamics simulations of a FP model. Simulations of large systems are required to capture these effects, and we present an efficient reciprocal space method, based on fast Fourier transforms, for calculating long-range interactions and inhomogeneous strain. Calculations for random or partially disordered systems yield significant increases in T=0K dielectric response, and broadening of the ferroelectric phase transition. Coupling between random fields caused by chemical disorder and the inhomogeneous strain (acoustic modes) affects the dynamics of soft modes in chemically nano-structured configurations.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Taylor and Francis Group. |
| Keywords: | Molecular Dynamics Simulations; Ferroelectric Phase Transitions |
| ID Code: | 59417 |
| Deposited On: | 06 Sep 2011 05:20 |
| Last Modified: | 06 Sep 2011 05:20 |
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