Direct Molecular Dynamics Simulation of Electrocaloric Effect in BaTiO^sub 3

The electrocaloric effect (ECE) in BaTiO... is simulated using two different first-principles based effective Hamiltonian molecular dynamics methods. The calculations are performed for a wide range of temperatures (30-900 K) and external electric fields (0-500 kV/cm). As expected, a large adiabatic...

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Bibliographic Details
Published in:Journal of the Physical Society of Japan 2013-11, Vol.82 (11), p.1
Main Authors: Nishimatsu, Takeshi, Barr, Jordan A, Beckman, Scott P
Format: Article
Language:English
Subjects:
Anisotropy
Crystallization
Electric fields
Molecular physics
Phase transitions
Single crystals
Temperature effects
Online Access:Get full text
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Summary:The electrocaloric effect (ECE) in BaTiO... is simulated using two different first-principles based effective Hamiltonian molecular dynamics methods. The calculations are performed for a wide range of temperatures (30-900 K) and external electric fields (0-500 kV/cm). As expected, a large adiabatic temperature change, ...T, at the Curie temperature, T..., is observed. It is found that for single crystals of pure BaTiO..., the temperature range where a large ...T is observed is narrow for small external electric fields (100 kV/cm) may be required to broaden the effective temperature range. The effect of crystal anisotropy on the ECE ...T is also investigated. It is found that applying an external electric field along the [001] direction has a larger ECE than those along the [110] and [111] directions. (ProQuest: ... denotes formulae/symbols omitted.)
ISSN:0031-9015
1347-4073