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Kinetic Monte Carlo modelling of ion diffusion. Example: Ceria
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.
2013 (English)In: EFC 2013 - Proceedings of the 5th European Fuel Cell Piero Lunghi Conference, 2013, 53-54 p.Conference paper, Published paper (Refereed)
Abstract [en]

Development of theoretical tools allowing us to study diffusion in solids at different scales is important for rational materials design. One of the effective approaches is a combination of Kinetic Monte Carlo technique with first principle electronic structure calculations. The KMClib program developed by us is a robust and flexible tool for studying diffusion, in particular, in ionconducting materials. The code has unique features such as on-thefly custom rate calculations, simulation of electrical bias and possibilities for on-the-fly analysis. It can be used in conjunction with ab initio calculations or just providing it with rates estimated from experiment or obtained in any other way. As an example of the code performance we present a simulation of oxygen diffusion in ceria.

Place, publisher, year, edition, pages
2013. 53-54 p.
Keyword [en]
Ceria, Diffusion, KMS, KMSLibs
National Category
Other Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-168769Scopus ID: 2-s2.0-84926339364OAI: oai:DiVA.org:kth-168769DiVA: diva2:820566
Conference
5th European Fuel Cell Piero Lunghi Conference and Exhibition, EFC 2013; Rome; Italy
Note

QC 20150612

Available from: 2015-06-12 Created: 2015-06-09 Last updated: 2015-06-12Bibliographically approved

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Leetmaa, MikaelSkorodumova, Natalia
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