TY - CHAP
T1 - Theoretical study of physical properties and oxygen incorporation effect in nanolaminated ternary carbides 211-MAX phases
AU - Kanoun, Mohammed
AU - Goumri-Said, Souraya
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2012
Y1 - 2012
N2 - In this chapter, we employ ab initio approaches to review some important physical properties of nanolaminated ternary carbides MAX phases. We fi rstly use an all electron full-potential linearized augmented plane-wave method within the generalized gradient approximation and the density functional theory approaches, to explore the existence of a steric effect on the M site in these compounds. The elastic properties are also reported in order to assess the mechanical stability. The substitution of oxygen for carbon in Ti 2 SnC M n +1 AX n, forming Ti 2 SnC 1- x O x, is examined next, where we simulated the effect of oxygen incorporation on mechanical and electronic properties using projector augmented wave method. We show that oxygen has interesting effects on both of elastic and electronic properties, that the bulk modulus decreases when oxygen concentration increases. The bonding in Ti 2 SnC 1- x O x has a tendency to a covalent-ionic nature with the presence of metallic character. © 2012 Woodhead Publishing Limited.
AB - In this chapter, we employ ab initio approaches to review some important physical properties of nanolaminated ternary carbides MAX phases. We fi rstly use an all electron full-potential linearized augmented plane-wave method within the generalized gradient approximation and the density functional theory approaches, to explore the existence of a steric effect on the M site in these compounds. The elastic properties are also reported in order to assess the mechanical stability. The substitution of oxygen for carbon in Ti 2 SnC M n +1 AX n, forming Ti 2 SnC 1- x O x, is examined next, where we simulated the effect of oxygen incorporation on mechanical and electronic properties using projector augmented wave method. We show that oxygen has interesting effects on both of elastic and electronic properties, that the bulk modulus decreases when oxygen concentration increases. The bonding in Ti 2 SnC 1- x O x has a tendency to a covalent-ionic nature with the presence of metallic character. © 2012 Woodhead Publishing Limited.
UR - http://hdl.handle.net/10754/575854
UR - https://linkinghub.elsevier.com/retrieve/pii/B9781845699918500084
U2 - 10.1533/9780857096012.177
DO - 10.1533/9780857096012.177
M3 - Chapter
SN - 9781845699918
SP - 177
EP - 196
BT - Advances in Science and Technology of Mn+1AXn Phases
PB - Elsevier BV
ER -