Impact of extended defects on ion diffusion and reactivity in binary oxides : assessed by atomistic simulations

Extended defects, such as dislocations, grain boundaries and surface step edges, are ubiquitous in nanomaterials that function in electrochemical devices and heterogeneous catalysts. The objective of this thesis is to advance the understanding of the influence of extended defects on ion diffusion and surface reactivity. The thesis investigates the interplay between extended defects and point defects and how this interplay alters ion diffusion and surface reactivity of binary oxides using multiple advanced computational modeling methods. The findings provide physics based insights into how to design the microstructure of materials in order to enhance the reactivity of materials in solid oxide fuel/electrolysis cells and catalysis. The work brings together computational techniques to address the chosen problems at suitable size and time scales.

Name thesis:degree_name

Doctoral

Department dc:contributor.department

Massachusetts Institute of Technology. Department of Nuclear Science and Engineering

Grantor dc:publisher

Massachusetts Institute of Technology

Year dc:date.issued

2019

Author dc:creator

• Sun, Lixin,Ph. D.Massachusetts Institute of Technology.

Advisor dc:contributor.advisor

• Bilge Yildiz.

• Nuclear Science and Engineering.

Statement dc:rights

• MIT theses are protected by copyright. They may be viewed, downloaded, or printed from this source but further reproduction or distribution in any format is prohibited without written permission.

Licence dc:rights.uri

• http://dspace.mit.edu/handle/1721.1/7582

Language dc:language.iso

eng

Handle dc:identifier.uri

https://hdl.handle.net/1721.1/121806

OAI identifier oai:identifier

oai:dspace.mit.edu:1721.1/121806