Computational modeling and ab initio calculations in MAX phases – II

Abstract

Abstract: This chapter reviews the latest researches and advances in the uses of the computational modeling and ab initio calculations on the study of the MAX phases and their properties. The fundamentals and approaches of the density functional theory in the ab initio quantum mechanical calculations and the importance of the theory in the study of the MAX phases are introduced. The studies of the electronic structures and properties, in particular, the energy band structures and total and/or partial density of states of the MAX phases, by using the means of the density function theory are illustrated and discussed. The stability and occurrence of the MAX phases predicted and confirmed by the density functional theory based energetic calculations are addressed. The ab initio calculated elastic and other physical properties of the MAX phases, and the effects of pressure, defects and impurities on the various structural and physical properties are also discussed.