Direct Molecular Dynamics Simulation of Electrocaloric Effect in BaTiO

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概要

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• The electrocaloric effect (ECE) in BaTiO<inf>3</inf>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, \Delta T, at the Curie temperature, T_{\text{C}}, is observed. It is found that for single crystals of pure BaTiO<inf>3</inf>, the temperature range where a large \Delta T is observed is narrow for small external electric fields ({<}50 kV/cm). Large fields ({>}100 kV/cm) may be required to broaden the effective temperature range. The effect of crystal anisotropy on the ECE \Delta 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.

• The Physical Society of Japanの論文
• 2013-11-15

著者

• Nishimatsu Takeshi

  Institute For Materials Research (imr) Tohoku University

• Nishimatsu Takeshi

  Institute for Materials Research (IMR), Tohoku University, Sendai 980-8577, Japan

• Barr Jordan

  Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011, U.S.A.

• Beckman Scott

  Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011, U.S.A.

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