SNIC
SUPR
SNIC SUPR
Properties of novel anti-MAX nitrides 2
Dnr:

SNIC 2017/5-57

Type:

SNAC Small

Principal Investigator:

Robert Pilemalm

Affiliation:

Linköpings universitet

Start Date:

2017-10-26

End Date:

2018-11-01

Primary Classification:

10304: Condensed Matter Physics

Webpage:

Allocation

Abstract

Anti-MAX phases consist of a layered structure as MAX-phases do, but the structure is inverted. This kind of structure is not well studied. This study aim to investigate the crystal structure of these materials and how they relate to physical and material properties. Here the first element is a group 3 element, the second is a group 5 element and the third is always N. For this purpose ab-initio DFT calculations will be performed. In a first stage, DOS, elastic properties and enthalpy of formation will be calulated for ScTaN2, ScNbN2 and ScVN2. The DOS will furthermore be used to predict material propeties. In a second stage effects of earth's core pressure will be investigated and finally the role of defects is of interest and furthremore if the first two elements both are from group 4 insted or if elements from group 2 and 6 are used. The anti-MAX phase is furthemore competing with its corresponding binary nitride phases and thus phase stability of the binaries are also of interest.