NickelMaghrebV1, Main, Exploration, bibRecord, 000512

FP-LMTO investigations of mechanical stability and high pressure of platinum nitride compounds

Identifieur interne : 000512 ( Main/Exploration ); précédent : 000511; suivant : 000513

FP-LMTO investigations of mechanical stability and high pressure of platinum nitride compounds

Auteurs : M. Rabah [Algérie] ; D. Rached [Algérie] ; R. Khenata [Algérie] ; N. Moulay [Algérie] ; A. Zenati [Algérie]

Source :

Solid state communications [ 0038-1098 ] ; 2009.

RBID : Pascal:09-0332224

Descripteurs français

Pascal (Inist)
- Méthode LMTO, Haute pression, Approximation densité locale, Méthode fonctionnelle densité, Structure cristalline, Etat fondamental, Constante équilibre, Paramètre cristallin, Constante élasticité, Module compression, Nitrure de platine, Effet pression, Transformation phase.

English descriptors

KwdEn :
- Bulk modulus, Crystal structure, Density functional method, Elastic constants, Equilibrium constant, Ground states, High pressure, LMTO method, Lattice parameters, Local density approximation, Phase transformations, Platinum nitride, Pressure effects.

Abstract

We report local density functional calculations using the full potential linear muffin-tin orbital (FP-LMTO) method for binary platinum nitride (PtN), in five different crystal structures, the rock salt (B1), zinc-blende (B3), wurtzite (B4), nickel arsenide (B8). and PbS (B10) phases. The ground state properties such as the equilibrium lattice constant, elastic constants, the bulk modulus and its pressure derivative of PtN in these phases are determined and compared with the other available experimental and theoretical works. Our calculations confirm in the B3 structure that PtN is found to be mechanically stable with a large bulk modulus B = 232.45 GPa and at a sufficiently high pressure the B8₁ structure would be favoured. The theoretical transition pressure from zinc blende (B3) to NiAs (B8₁), zinc-blende (B3) to rock-salt (B1) and zinc-blende (B3) to PbO (B10) is determined to be 9.10 GPa, 9.85 GPa and 69.35 GPa, respectively. Our calculation shows also in five different structures for PtN a high bulk modulus is a good indicator of a hard material.

Affiliations:

Algérie

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Le document en format XML

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<front><div type="abstract" xml:lang="en">We report local density functional calculations using the full potential linear muffin-tin orbital (FP-LMTO) method for binary platinum nitride (PtN), in five different crystal structures, the rock salt (B1), zinc-blende (B3), wurtzite (B4), nickel arsenide (B8). and PbS (B10) phases. The ground state properties such as the equilibrium lattice constant, elastic constants, the bulk modulus and its pressure derivative of PtN in these phases are determined and compared with the other available experimental and theoretical works. Our calculations confirm in the B3 structure that PtN is found to be mechanically stable with a large bulk modulus B = 232.45 GPa and at a sufficiently high pressure the B8<sub>1</sub>
 structure would be favoured. The theoretical transition pressure from zinc blende (B3) to NiAs (B8<sub>1</sub>
), zinc-blende (B3) to rock-salt (B1) and zinc-blende (B3) to PbO (B10) is determined to be 9.10 GPa, 9.85 GPa and 69.35 GPa, respectively. Our calculation shows also in five different structures for PtN a high bulk modulus is a good indicator of a hard material.</div>
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FP-LMTO investigations of mechanical stability and high pressure of platinum nitride compounds

FP-LMTO investigations of mechanical stability and high pressure of platinum nitride compounds

Source :

Descripteurs français

English descriptors

Abstract

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