Computational modelling and ab initio calculations in MAX phases – I

Abstract

Abstract: Computer simulation has become a very important tool in the field of scientific research since it is a bridge between theory and experiment. First principles or ab initio methods are being used widely and frequently in order to determine various properties of different materials. At present, various properties of M n + 1 AX n compounds have been widely studied for potential use in technological applications. This chapter reviews progress in the use of first-principle calculations for predicting the structural, electrical, mechanical and optical properties of M n + 1 AX n compounds. First, we briefly introduce first principles or ab initio methods based on density functional theory (DFT). Then, the question of how to calculate the properties of M n + 1 AX n compounds is introduced, and these calculated results are also summarized. Moreover, the calculated results for the effect of pressure on the structural, electronic, mechanical and optical properties of M n + 1 AX n are also discussed and summarized.