Point defects stabilise cubic Mo-N and Ta-N
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F16%3A00091306" target="_blank" >RIV/00216224:14310/16:00091306 - isvavai.cz</a>
Alternative codes found
RIV/00216305:26210/16:PU119817
Result on the web
<a href="http://dx.doi.org/10.1088/0022-3727/49/37/375303" target="_blank" >http://dx.doi.org/10.1088/0022-3727/49/37/375303</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1088/0022-3727/49/37/375303" target="_blank" >10.1088/0022-3727/49/37/375303</a>
Alternative languages
Result language
angličtina
Original language name
Point defects stabilise cubic Mo-N and Ta-N
Original language description
We employ ab initio calculations to investigate energetics of point defects in metastable rocksalt cubic Ta-N and Mo-N. Our results reveal a strong tendency to off-stoichiometry, i.e. defected structures are surprisingly predicted to be more stable than perfect ones with 1 : 1 metal-to-nitrogen stoichiometry. Despite the similarity of Ta-N and Mo-N systems in exhibiting this unusual behaviour, we also point out their crucial differences. While Ta-N significantly favours metal vacancies, Mo-N exhibits similar energies of formation regardless of the vacancy type (V-Mo, V-N) as long as their concentration is below approximate to 15 at.%. The overall lowest energies of formation were obtained for Ta0.78N and Mo0.91N, which are hence predicted to be the most stable compositions. To account for various experimental conditions during synthesis, we further evaluated the phase stability as a function of chemical potential of individual species. The proposed phase diagrams reveal four stable compositions, Mo0.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of physics D: Applied physics
ISSN
0022-3727
e-ISSN
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Volume of the periodical
49
Issue of the periodical within the volume
37
Country of publishing house
GB - UNITED KINGDOM
Number of pages
8
Pages from-to
"nestrankovano"
UT code for WoS article
000384093000022
EID of the result in the Scopus database
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