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American Physical Society, Physical review B, 17(82)

DOI: 10.1103/physrevb.82.174105

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High-pressure x-ray diffraction andab initiostudy ofNi2Mo3N,Pd2Mo3N,Pt2Mo3N,Co3Mo3N, andFe3Mo3N: Two families of ultra-incompressible bimetallic interstitial nitrides

Journal article published in 2010 by D. Errandonea, C.-H. Ferrer-Roca, D. Martínez-Garcia, A. Segura ORCID, O. Gomis, A. Muñoz, P. Rodríguez-Hernández ORCID, J. López-Solano ORCID, S. Alconchel, F. Sapiña
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Abstract

We have studied by means of high-pressure x-ray diffraction the structural stability of Ni2Mo3N, Co3Mo3N, and Fe3Mo3N. We also report ab initio computing modeling of the high-pressure properties of these compounds, Pd2Mo3N and Pt2Mo3N. We have found that the nitrides remain stable in the ambient-pressure cubic structure at least up to 50 GPa and determined their equation of state. All of them have a bulk modulus larger than 300 GPa. Single-crystal elastic constants have been calculated in order to quantify the stiffness of the investigated nitrides. We found that they should have a Vickers hardness similar to that of cubic spinel nitrides such as γ-Si3N4.