期刊
PHASE TRANSITIONS
卷 76, 期 1-2, 页码 81-102出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/0141159031000076075
关键词
transport; ferroelastic; simulation
In the ferroelastic material WO3 it has been observed that diffusion of both sodium ions and oxygen vacancies occurs at an enhanced rate within twin domain walls. A number of explanations can be proposed for this result. Here we investigate how the structure of a ferroelastic domain wall can influence diffusion rates. We investigate a pair potential model of a ferroelastic system and determine the structure of the domain wall. We find that one parameter of the potentials gives rise to a coupling of the order parameter (in our model a shear strain) to a dilatational strain perpendicular to the domain wall. We calculate solution energies and hopping energies for isolated interstitial atoms in the limit of weak interaction with the lattice. Given the hopping energies we then numerically calculate concentration profiles resulting from diffusion from plane sources parallel and perpendicular to the domain wall and from a line source within the domain wall.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据