On molecular statics simulations of ferroelectric functional materials
Steinmann P, Endres F (2015)
Publication Language: English
Publication Type: Conference contribution, Conference Contribution
Publication year: 2015
Publisher: wiley
City/Town: Weinheim
Pages Range: 15-18
Conference Proceedings Title: Proceedings in Applied Mathematics and Mechanics
Event location: Lecce, Italy
Abstract
The simulation of ferroelectric materials on the atomistic length scale is getting more and more important due to recent advancements in related manufacturing technologies. Therefore, we present an extended molecular statics algorithm in order to not only compute equilibrium configurations efficiently but also to consider the deformation of a discrete particle system due to macroscopic stress. Furthermore, we discuss the impact of mechanical stress and strain on the spontaneous polarization and the magnitude of the coercive field of a ferroelectric barium titanate system.
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How to cite
APA:
Steinmann, P., & Endres, F. (2015). On molecular statics simulations of ferroelectric functional materials. In GAMM (Eds.), Proceedings in Applied Mathematics and Mechanics (pp. 15-18). Lecce, Italy, IT: Weinheim: wiley.
MLA:
Steinmann, Paul, and Florian Endres. "On molecular statics simulations of ferroelectric functional materials." Proceedings of the 86th Annual Meeting of the International Association of Applied Mathematics and Mechanics (GAMM), Lecce, Italy Ed. GAMM, Weinheim: wiley, 2015. 15-18.
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