Abstract

Computational materials science based on first-principles calculations is widely used to evaluate the thermodynamic, kinetic and electronic properties of materials, ranging from alloys, semiconductors and ceramics for a wide range of energy applications. The accuracy of density functional theory in estimating materials properties enables the screening and predicting of new materials with novel chemistries. In this chapter, we develop thermodynamic and kinetic models used to describe battery materials, briefly review the various approximations within density functional theory calculations and provide selected applications using the calculations and models to identify and/or understand novel materials for electrode and coating applications within Mg (and multivalent) batteries. We demonstrate the versatility of theory models and first-principles calculations to aid the interpretation of challenging experiments, especially within the realm of Mg batteries.