Toughness enhancement in TiAlN-based quarternary alloys
2012 (English)In: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731, Vol. 520, no 11, 4080-4088 p.Article in journal (Refereed) Published
Improved toughness in hard and superhard thin films is a primary requirement for present day ceramic hard coatings, known to be prone to brittle failure during in-use conditions. We use density functional theory calculations to investigate a number of (TiAl)(1-x)MxN thin films in the B1 structure, with 0.06 andlt;= x andlt;= 0.75 obtained by alloying TiAlN with M = V, Nb, Ta, Mo and W. Results show significant ductility enhancements, hence increased toughness, in these compounds. Importantly, these thin films are also predicted to be superhard, with similar or increased hardness values, compared to Ti0.5Al0.5 N. For (TiAl)(1-x)WxN the results are experimentally confirmed. The ductility increase originates in the enhanced occupancy of d-t(2g) metallic states, induced by the valence electrons of substitutional elements (V, Nb, Ta, Mo, W). This effect is more pronounced with increasing valence electron concentration, and, upon shearing, leads to the formation of a layered electronic structure in the compound material, consisting of alternating layers of high and low charge density in the metallic sublattice, which in turn, allows a selective response to normal and shear stresses.
Place, publisher, year, edition, pages
Elsevier , 2012. Vol. 520, no 11, 4080-4088 p.
Nitrides, Titanium aluminum nitride, Hardness, Toughness, Ductility, Density Functional Theory, Metals, Quarternaries
National CategoryEngineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-77336DOI: 10.1016/j.tsf.2012.01.030ISI: 000302838800037OAI: oai:DiVA.org:liu-77336DiVA: diva2:526320
Funding Agencies|Swedish Research Council (VR)||Swedish Strategic Research Foundation (SSF)||2012-05-112012-05-112013-04-23