作者
Haixuan Xu, Rakesh K Behera, Yanli Wang, Fereshteh Ebrahimi, Susan B Sinnott, Eric D Wachsman, Simon R Phillpot
发表日期
2010/4/29
期刊
Solid State Ionics
卷号
181
期号
11-12
页码范围
551-556
出版商
Elsevier
简介
We critically assess the materials fidelity of six interatomic potentials for ceria, based on predicted lattice constants, thermal expansion, chemical expansion, dielectric properties, oxygen migration energy and mechanical properties. While, no potential can reproduce all fundamental properties, the Gotte (2007) and Grimes potentials display the combination of highest fidelity with the widest range of applicability. The simulations show that sub-stoichiometry leads to a significant softening of the elastic constant, which is consistent with the experimental results. Similar results are observed for doped-ceria systems.
学术搜索中的文章
A critical assessment of interatomic potentials for ceria with application to its elastic properties
H Xu, RK Behera, Y Wang, F Ebrahimi, SB Sinnott… - Solid State Ionics, 2010