Structural stability, electronic structure and mechanical properties of platinum group metal nitrides PGMN (PGM=Os, Ir, Pt)

The structural stability, electronic structure and mechanical properties of platinum group metal nitrides PGMN (PGM=Os, Ir, Pt) are investigated using the first principles calculation. The structural stability is analyzed among six different crystal structures namely, NaCl, CsCl, zinc blende, NiAs,...

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Bibliographic Details
Published in:International journal of refractory metals & hard materials 2015-01, Vol.48, p.382-397
Main Authors: Rajeswarapalanichamy, R., Sudha Priyanga, G., Puvaneswari, S., Iyakutti, K.
Format: Article
Language:English
Subjects:
Ab-initio calculations
Blends
Crystal structure
Electronic structure
Mathematical analysis
Mechanical properties
Metal nitrides
Nitrides
Phase transition
Platinum
Structural stability
Zinc
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Summary:The structural stability, electronic structure and mechanical properties of platinum group metal nitrides PGMN (PGM=Os, Ir, Pt) are investigated using the first principles calculation. The structural stability is analyzed among six different crystal structures namely, NaCl, CsCl, zinc blende, NiAs, WC and wurtzite structures. The zinc blende structure is found to be the most stable one for all the three nitrides at normal pressure. A structural phase transition from zinc blende to the NiAs structure is predicted at the pressures of 71GPa, 41GPa and 24GPa for OsN, IrN and PtN respectively. The electronic structure reveals that these nitrides are metallic. The high bulk modulus values of OsN, IrN and PtN indicate that these metal nitrides are super hard materials. Moreover, a positive value of calculated Cauchy pressure and a high B/G value predict that these materials are ductile in nature. The Debye temperature values are also reported for these nitrides. •Electronic, structural and mechanical properties of OsN, IrN, PtN are studied.•A pressure induced structural phase transition is predicted.•Electronic structure reveals that these materials exhibit metallic behavior.•The high bulk modulus indicates that OsN, IrN and PtN are super hard materials.•The Debye temperature values are reported.
ISSN:0263-4368
2213-3917
DOI:10.1016/j.ijrmhm.2014.10.005