Cubic Hf3N4 and Zr3N4: A class of hard materials
2003 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 68, no 18Article in journal (Refereed) Published
We report ab initio computer modeling of the high-pressure cubic forms of Zr3N4 and Hf3N4. Equilibrium structural parameters were derived at 0 K and zero pressure for different exchange-correlation functionals. Single crystal elastic constants and bulk moduli were then computed at the athermal limit in order to quantify the stiffness of the investigated nitrides. We find that Hf3N4 should have a Vickers hardness similar to that of Si3N4.
Place, publisher, year, edition, pages
2003. Vol. 68, no 18
brillouin-zone integrations, total-energy calculations, wave basis-set, ab-initio, electron-gas, molecular-dynamics, single-crystal, pressure, diamond, metals
IdentifiersURN: urn:nbn:se:kth:diva-23003DOI: 10.1103/PhysRevB.68.184108ISI: 000187004300023OAI: oai:DiVA.org:kth-23003DiVA: diva2:341701
QC 201005252010-08-102010-08-10Bibliographically approved