2005
DOI: 10.1073/pnas.0500174102
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Hard superconducting nitrides

Abstract: Detailed study of the equation of state, elasticity, and hardness of selected superconducting transition-metal nitrides reveals interesting correlations among their physical properties. Both the bulk modulus and Vickers hardness are found to decrease with increasing zero-pressure volume in NbN, HfN, and ZrN. The computed elastic constants from first principles satisfy c11 > c12 > c44 for NbN, but c11 > c44 > c12 for HfN and ZrN, which are in good agreement with the neutron scattering data. The cubic ␦-NbN supe… Show more

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Cited by 276 publications
(189 citation statements)
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“…2,3,6,[9][10][11][12] The extrapolated bulk moduli of HP-LaN with values of 278.5(6.4) and 293.2(7.2) GPa are extremely high, ranking HP-LaN as a highly incompressible material comparable to d-ZrN or dHfN having bulk moduli of 285 GPa and 306 GPa, respectively. 38 As expected, the high-pressure phase is less compressible than the ambient phase and shows a smaller first pressure derivative of the bulk modulus. This corresponds to the usually expected behavior as the repulsive forces of atoms become stronger at higher pressure.…”
Section: -4mentioning
confidence: 78%
“…2,3,6,[9][10][11][12] The extrapolated bulk moduli of HP-LaN with values of 278.5(6.4) and 293.2(7.2) GPa are extremely high, ranking HP-LaN as a highly incompressible material comparable to d-ZrN or dHfN having bulk moduli of 285 GPa and 306 GPa, respectively. 38 As expected, the high-pressure phase is less compressible than the ambient phase and shows a smaller first pressure derivative of the bulk modulus. This corresponds to the usually expected behavior as the repulsive forces of atoms become stronger at higher pressure.…”
Section: -4mentioning
confidence: 78%
“…7 Nitrides are a particularly compelling class of materials to explore computationally, 8−11 as they are rare in nature and difficult to synthesize in the laboratory. They also have significant technological relevance, as the unique bonding characteristics in nitrides yield electronic structures that range from metallic to semiconducting, producing materials with properties relevant to applications spanning refractory ceramics, 12,13 superconductors, 14,15 solid-state lighting, 16,17 photovoltaics, 18,19 photocatalysts, 20,21 thermoelectrics, 22,23 piezoelectrics, 24,25 permanent magnets, 26 and more.…”
Section: ■ Introductionmentioning
confidence: 99%
“…Equilibrium lattice constants a 0 and bulk moduli B were evaluated from fitting energy and volume data to the Vinet equation of state [18]. Compared with the available experimental data [6,19,20,21], a 0 are about 1.0-1.5% smaller, while in average B are 15% larger. These are typical LDA errors.…”
mentioning
confidence: 99%