Affiliation:
1. Institute of Advanced Structure Technology Beijing Institute of Technology Beijing China
2. State Key Laboratory of Solidification Processing Northwestern Polytechnical University Xí’an Shanxi China
3. Innovation Center NPU Chongqing Chongqing China
Abstract
AbstractBarium–strontium aluminosilicate (BSAS), with excellent resistance to water vapor corrosion and low water permeability, is considered an ideal environmental barrier coating material. Water vapor plays an important role on the failure of BSAS when it is exposed to service environments. Herein, the atomic transport properties of water in BSAS are investigated using ab initio calculations. The metastable structure of water in BSAS mainly consists of hydroxyl group and H+, where the hydroxyl group mainly exists in the form of Al–OH structure. In BSAS crystals, water first reacts with the aluminosilicate network to form metastable hydroxyl group and H+, and then hydroxyl group and H+ diffuse through the aluminosilicate network. Alkaline earth elements limit the diffusion behavior of water and improve the resistance to water vapor corrosion by maintaining the desired local charge balance of the Al–O4 tetrahedron structure. Furthermore, the ab initio molecular dynamics calculations at service temperature and pressure of BSAS are carried out to verify the above conclusions.
Funder
National Natural Science Foundation of China
National Science and Technology Major Project
Beijing Institute of Technology Research Fund Program for Young Scholars
Cited by
1 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献