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Phase stability tuning in the NbxZr1-xN thin-film system for large stacking fault density and enhanced mechanical strength
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0001-8748-3890
2005 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 86, no 13Article in journal (Refereed) Published
Abstract [en]

The phase stability of hexagonal WC-structure and cubic NaCl-structure 4d transition metal nitrides was calculated using first-principles density functional theory. It is predicted that there is a multiphase or polytypic region for the 4d transition metal nitrides with a valence electron concentration around 9.5 to 9.7 per formula unit. For verification, epitaxial NbxZr1-xN (0 <= x <= 1) was grown by reactive magnetron sputter deposition on MgO(001) substrates and analyzed with transmission electron microscopy (TEM) and x-ray diffraction. The defects observed in the films were threading dislocations due to nucleation and growth on the lattice-mismatched substrate and planar defects (stacking faults) parallel to the substrate surface. The highest defect density was found at the x=0.5 composition. The nanoindentation hardness of the films varied between 21 GPa for the binary nitrides, and 26 GPa for Nb0.5Zr0.5N. Unlike the cubic binary nitrides, no slip on the preferred [1 (1) over bar0]{110} slip system was observed. The increase in hardness is attributed to the increase in defect density at x=0.5, as the defects act as obstacles for dislocation glide during deformation. The findings present routes for the design of wear-resistant nitride coatings by phase stability tuning.

Place, publisher, year, edition, pages
2005. Vol. 86, no 13
Keyword [en]
hardness, tin, vn
URN: urn:nbn:se:kth:diva-14683ISI: 000228422600040OAI: diva2:332724
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Hugosson, Håkan Wilhelm
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