<div class="csl-bib-body">
<div class="csl-entry">Koutná, N., Holec, D., Friak, M., Mayrhofer, P. H., & Šob, M. (2018). Stability and elasticity of metastable solid solutions and superlattices in the MoN--TaN system: First-principles calculations. <i>Materials & Design</i>, <i>144</i>, 310–322. https://doi.org/10.1016/j.matdes.2018.02.033</div>
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dc.identifier.issn
0264-1275
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/145875
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dc.description.abstract
In order to develop design rules for novel nitride-based coatings, we investigate trends in thermodynamic, structural, elastic, and electronic properties of Mo 1−x Ta x N single-phase alloys together with (MoN)1−x/(TaN)_#{x} superlattices. Our calculations predict that hexagonal Mo1−xTaxN are the overall most stable ones, followed by the disordered cubic solid solutions and superlattices. The disordered cubic systems are energetically clearly favoured over their ordered counterparts. To explain this unexpected phenomenon, we perform an in-depth structural analysis of bond-lengths and angles, revealing that the disordered phase is structurally
en
dc.language.iso
en
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dc.relation.ispartof
Materials & Design
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dc.subject
Mechanical Engineering
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dc.subject
Mechanics of Materials
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dc.subject
General Materials Science
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dc.subject
Elasticity
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dc.subject
Phase stability
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dc.subject
MoN-TaN
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dc.subject
Symmetry
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dc.subject
Electronic properties
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dc.title
Stability and elasticity of metastable solid solutions and superlattices in the MoN--TaN system: First-principles calculations
