2026-09-19T18:51:03Zhttps://dspace.mit.edu/server/oai/requestoai:dspace.mit.edu:1721.1/1139882026-06-16T18:55:52Zcom_1721.1_7582com_1721.1_7581col_1721.1_131022
Gerbrand Ceder.
Rong, Ziqin
Massachusetts Institute of Technology. Department of Materials Science and Engineering.
Massachusetts Institute of Technology. Department of Materials Science and Engineering
2018-03-02T22:21:54Z
2018-03-02T22:21:54Z
2017
2017
http://hdl.handle.net/1721.1/113988
1023630189
Thesis: Ph. D., Massachusetts Institute of Technology, Department of Materials Science and Engineering, 2017.
Cataloged from PDF version of thesis.
Includes bibliographical references (pages 121-130).
In this thesis, we demonstrate the results and progress of developing a high-throughput migration energy calculation machinery and applying it in search for Mg battery cathode materials. We discuss the key challenge of developing functional Mg battery cathode, and propose to use NEB algorithm in high-throughput calculations to screen for materials with good Mg" diffusivity. However, though NEB algorithm performs quite well on individual systems, due to its very long run-time, it is difficult to be scaled up in high-throughput applications. Therefore, new algorithms are developed and implanted, and 17 potential Mg cathode materials are selected by the new high-throughput system. The main contributions of this thesis are: (1) developed new algorithms for NEB calculations in highthroughput environments; (2) implemented a functional software system for conducting high-throughput migration energy calculations, which can be further applied in other research areas like Ca batteries, Zn batteries, solid state conductors, etc.; (3) proposed new Mg cathode materials.
by Ziqin Rong.
Ph.D.
130 pages
eng
Massachusetts Institute of Technology
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.
http://dspace.mit.edu/handle/1721.1/7582
Materials Science and Engineering.
In search of Mg battery cathode materials - a migration energy high-throughput screening machinery
Thesis
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