<abstract xmlns="http://www.w3.org/1999/xhtml">First-principle calculations have been performed to investigate the structural and electronic properties of platinum group metal diborides in the stoichiometry XB2 (X = Pt, Ir, Pd, Rh, Os). All investigated compounds have shown to belong to the orthorhombic <italic>P</italic>mmn space group rather than the <italic>C</italic>2/m previously predicted in some of the compositions. Compressibility will reduce with boron addition in Pt, Pd and Rh, but will increase with boron addition into Ir and Os. The electronic density of states show that all the compounds are metals, with PtB2, PdB2 and OsB2 being potentially incompressible and superhard materials.</abstract>

First-principle calculations have been performed to investigate the structural and electronic properties of platinum group metal diborides in the stoichiometry XB2 (X = Pt, Ir, Pd, Rh, Os). All investigated compounds have shown to belong to the orthorhombic Pmmn space group rather than the C2/m previously predicted in some of the compositions. Compressibility will reduce with boron addition in Pt, Pd and Rh, but will increase with boron addition into Ir and Os. The electronic density of states show that all the compounds are metals, with PtB2, PdB2 and OsB2 being potentially incompressible and superhard materials.

Stability and the Electronic Structure of XB2 (X = Pt, Ir, Pd, Rh, Os) Diborides

Latvian Journal of Physics and Technical Sciences

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Stability and the Electronic Structure of XB (X = Pt, Ir, Pd, Rh, Os) Diborides

First-principle calculations have been performed to investigate the structural and electronic properties of platinum group metal diborides in the stoichiometry...

Stability and the Electronic Structure of XB₂ (X = Pt, Ir, Pd, Rh, Os) Diborides

Publicado en línea: 23 sept 2017

Páginas: 49 - 57

DOI: https://doi.org/10.1515/lpts-2017-0026

Palabras clave
bulk modulus, hardness, machinability, metallic diborides, thermodynamic stability

© 2017 A.I. Popoola et al., published by De Gruyter Open

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Stability and the Electronic Structure of XB2 (X = Pt, Ir, Pd, Rh, Os) Diborides

Publicado en línea: 23 sept 2017

Páginas: 49 - 57

DOI: https://doi.org/10.1515/lpts-2017-0026

Palabras clavebulk modulus, hardness, machinability, metallic diborides, thermodynamic stability

© 2017 A.I. Popoola et al., published by De Gruyter Open

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Stability and the Electronic Structure of XB₂ (X = Pt, Ir, Pd, Rh, Os) Diborides

Palabras clave
bulk modulus, hardness, machinability, metallic diborides, thermodynamic stability