Kinetic Monte Carlo modelling of ion diffusion. Example : Ceria

• 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.

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Materialteknik -- Annan materialteknik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Materials Engineering -- Other Materials Engineering (hsv//eng)

Nyckelord

Ceria

Diffusion

KMS

KMSLibs

Publikations- och innehållstyp

ref (ämneskategori)

kon (ämneskategori)