Molecular dynamics simulation of oxygen ion diffusion in yttria stabilized zirconia single crystals and bicrystals

• Main Authors: Huang, H. C., Su, P.-C., Kwak, S. K., Pornprasertsuk, R., Yoon, Y.-J.
• Other Authors: School of Mechanical and Aerospace Engineering
• Format: Article
• Language: English
• Published: 2014
• Subjects: DRNTU::Engineering::Mechanical engineering::Mechanics and dynamics
• Online Access: https://hdl.handle.net/10356/105251; http://hdl.handle.net/10220/20510; http://dx.doi.org/10.1002/fuce.201300227
• Institution: Nanyang Technological University

Molecular dynamics simulation studies have been performed to study the oxygen ion diffusion in yttria stabilized zirconia single crystals and bicrystals separated by tilt grain boundaries (GBs). Two types of GBs which are Σ 5 (3 1 0) and Σ 13 (5 1 0) are studied at temperatures between 1,000 K and 2...