Theoretical design of ceria-based electrolyte materials

• Recent method development and increasing computer power have made ab initio methods of computational physics a robust, complimentary tool of modern materials research. Here we discuss how these methods can be used to understand some basic mechanisms determining the ion mobility in ceria-based electrolyte materials and to predict compositions with improved ion conductivity as well as to suggest new doping strategies.

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Maskinteknik -- Energiteknik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Mechanical Engineering -- Energy Engineering (hsv//eng)

Nyckelord

Fuel cells

Ab initio method

Computational physics

Doping strategies

Electrolyte material

Ion conductivities

Materials research

Method development

Theoretical design

Electrolytes

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