Theoretical study of physical properties and oxygen incorporation effect in nanolaminated ternary carbides 211-MAX phases

摘要: Abstract: In this chapter, we employ ab initio approaches to review some important physical properties of nanolaminated ternary carbides MAX phases. We firstly use an all electron full-potential linearized augmented plane-wave method within the generalized gradient approximation and density functional theory approaches, explore existence a steric effect on M site in these compounds. The elastic are also reported order assess mechanical stability. substitution oxygen for carbon Ti 2 SnC n + 1 AX , forming 1 _ x O is examined next, where simulated incorporation electronic using projector wave method. show that has interesting effects both properties, bulk modulus decreases when concentration increases. bonding - tendency covalent–ionic nature with presence metallic character.