Journal
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
Volume 101, Issue 7, Pages 2976-2986Publisher
WILEY
DOI: 10.1111/jace.15429
Keywords
barium titanate; dielectric properties; energy storage; first-principles theory
Categories
Funding
- National Basic Research Program of China [2015CB654604]
- National Natural Science Foundation of China for Creative Research Groups [51221291]
- National Natural Science Foundation of China [51272123, 11375032]
- CBMI Construction Co., Ltd.
- Tsinghua National Laboratory for Information Science and Technology
Ask authors/readers for more resources
Dielectric materials with high power and energy densities are desirable for potential applications in advanced pulsed capacitors. Computational material designs based on first-principles calculations provide a bottom-up method to design novel materials. Here, we present a first-principles effective Hamiltonian simulation of perovskite ferroelectrics, Ba1-xSrxTiO3, for energy storage applications. The effects of different chemical compositions, temperatures, and external electric fields on the ferroelectric hysteresis and energy storage density of Ba1-xSrxTiO3 were investigated. The Curie temperature was tuned from 400 to 100 K by doping Sr in the BaTiO3 lattice. At a constant temperature, the ferroelectric hysteresis became slimmer as the Sr content increased, and the energy storage efficiency increased. For the same chemical composition, the energy storage density increased as the temperature increased. For the composition x = 0.4, a discharged energy density of similar to 2.8 J/cm(3) with a 95% efficiency was obtained in an external electric field of 350 kV/cm, and a discharged energy density of 30 J/cm(3) with a 92% efficiency was obtained in an external electric field of 2750 kV/cm. The energy storage property predictions and new material designs have potential to create experimental and industrial products with higher energy storage densities.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available