Modeling Charged Defects Using the Defect Energy Formalism With a Charge Sublattice Within a CALPHAD Framework
Adetoye H. Adekoya,
G. Jeffrey Snyder
Abstract:The non‐stoichiometry of material compounds significantly influences their functional properties. In semiconductors, point defects determine whether a material is n‐type or p‐type and the concentration of charge carriers. Even in structural alloys and ion conductors used in batteries and fuel cells, non‐stoichiometry and dilute defects play an integral role in their function. The design of metal alloys has advanced rapidly with the aid of thermodynamic modeling using calculation of phase diagrams (CALPHAD) to … Show more
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