Thermal conductivity of ferroelectric oxides through non-equilibrium molecular dynamics

2017 edition

Juan Antonio Seijas Bellido

The properties of ferroelectric materials have become an intensively studied topic, both theoretically [1] and experimentally [2], attracting the interest of many researchers. In this work, we study the thermal conductivity of the PbTiO3, and also the thermal resistance of its domain walls, by means of non-equilibrium molecular dynamics simulations. For these simulations we have modeled the atomic interactions with a potential obtained from first principles [3], accurate but computationally efficient. Our result of the thermal conductivity is in good agreement with previous reports obtained from first-principles [4] and allowed estimating for the first time the interface thermal resistance of a domain wall.

 

[1] Liu Yong, Ni Li-Hong, Xu Gang, Song Chen-Lu, Han Gao-Rong, and Zheng Yao.
Phase transition in PbTiO 3 under pressure studied by the first-principles method.
Physica B: Condensed Matter, 403(2122):3863 – 3866, 2008.

[2] S. T. Davitadze, S. N. Kravchun, B. A. Strukov, B. M. Goltzman, V. V. Lemanov, and S. G. Shulman. Specific heat and thermal conductivity of BaTiO 3 polycrystalline thin films. Applied Physics Letters, 80(9), 2002.

[3] Jacek C Wojdel, Patrick Hermet, Mathias P Ljungberg, Philippe Ghosez, and Jorge Íñiguez. First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides. Journal of Physics: Condensed Matter, 25(30):305401, 2013.

[4] Anindya Roy. Estimates of the thermal conductivity and the thermoelectric properties of PbTiO 3 from first principles. Phys. Rev. B, 93:100101, Mar 2016.