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

Handle URI:
http://hdl.handle.net/10754/575854
Title:
Theoretical study of physical properties and oxygen incorporation effect in nanolaminated ternary carbides 211-MAX phases
Authors:
Kanoun, Mohammed; Goumri-Said, Souraya
Abstract:
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.
KAUST Department:
KAUST Catalysis Center (KCC); Physical Sciences and Engineering (PSE) Division
Publisher:
Elsevier BV
Issue Date:
2012
DOI:
10.1533/9780857096012.177
Type:
Book Chapter
ISBN:
9781845699918
Appears in Collections:
Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC); Book Chapters

Full metadata record

DC FieldValue Language
dc.contributor.authorKanoun, Mohammeden
dc.contributor.authorGoumri-Said, Sourayaen
dc.date.accessioned2015-08-24T09:55:35Zen
dc.date.available2015-08-24T09:55:35Zen
dc.date.issued2012en
dc.identifier.isbn9781845699918en
dc.identifier.doi10.1533/9780857096012.177en
dc.identifier.urihttp://hdl.handle.net/10754/575854en
dc.description.abstractIn 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.en
dc.publisherElsevier BVen
dc.subjectDensity functional theoryen
dc.subjectDensity of statesen
dc.subjectElectronic and elastic propertiesen
dc.subjectOxygen contenten
dc.subjectSteric effecten
dc.titleTheoretical study of physical properties and oxygen incorporation effect in nanolaminated ternary carbides 211-MAX phasesen
dc.typeBook Chapteren
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
kaust.authorKanoun, Mohammeden
kaust.authorGoumri-Said, Sourayaen
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