DC Field | Value | Language |
---|---|---|
dc.contributor.author | Friák, M | ko |
dc.contributor.author | Tytko, D | ko |
dc.contributor.author | Holec, D | ko |
dc.contributor.author | Choi, Pyuck-Pa | ko |
dc.contributor.author | Eisenlohr, P | ko |
dc.contributor.author | Raabe, D | ko |
dc.contributor.author | Neugebauer, J | ko |
dc.date.accessioned | 2017-01-13T05:10:41Z | - |
dc.date.available | 2022-06-02T21:00:56Z | - |
dc.date.created | 2016-12-13 | - |
dc.date.created | 2016-12-13 | - |
dc.date.created | 2016-12-13 | - |
dc.date.issued | 2015-09 | - |
dc.identifier.citation | NEW JOURNAL OF PHYSICS, v.17 | - |
dc.identifier.issn | 1367-2630 | - |
dc.identifier.uri | http://hdl.handle.net/10203/218781 | - |
dc.description.abstract | A theory-guided materials design of nano-scaled superlattices containing metastable phases is critically important for future development of advanced lamellar composites with application-dictated stiffness and hardness. Our study combining theoretical and experimental methods exemplifies the strength of this approach for the case of the elastic properties of AlN/CrN superlattices that were deposited by reactive radio-frequency magnetron sputtering with a bilayer period of 4 nm. Importantly, CrN stabilizes AlN in a metastable B1 (rock salt) cubic phase only in the form of a layer that is very thin, up to a few nanometers. Due to the fact that B1-AlN crystals do not exist as bulk materials, experimental data for this phase are not available. Therefore, quantum-mechanical calculations have been applied to simulate an AlN/CrN superlattice with a similar bilayer period. The ab initio predicted Young's modulus (428GPa) along the [001] direction is in excellent agreement with measured nano-indentation values (408 +/- 32 GPa). Aiming at a future rapid high-throughput materials design of superlattices, we have also tested predictions obtained within linear-elasticity continuum modeling using elastic properties of B1-CrN and B1-AlN phases as input. Using single-crystal elastic constants from ab initio calculations for both phases, we demonstrate the reliability of this approach to design nano-patterned coherent superlattices with unprecedented and potentially superior properties. | - |
dc.language | English | - |
dc.publisher | IOP PUBLISHING LTD | - |
dc.subject | CRN/ALN MULTILAYER COATINGS | - |
dc.subject | AUGMENTED-WAVE METHOD | - |
dc.subject | HARD COATINGS | - |
dc.subject | AB-INITIO | - |
dc.subject | ELASTIC PROPERTIES | - |
dc.subject | THERMAL-STABILITY | - |
dc.subject | HEAT-TREATMENT | - |
dc.subject | CRN COATINGS | - |
dc.subject | OXIDATION | - |
dc.subject | CRYSTALLINE | - |
dc.title | Synergy of atom-probe structural data and quantum-mechanical calculations in a theory-guided design of extreme-stiffness superlattices containing metastable phases | - |
dc.type | Article | - |
dc.identifier.wosid | 000367355100004 | - |
dc.identifier.scopusid | 2-s2.0-84943558895 | - |
dc.type.rims | ART | - |
dc.citation.volume | 17 | - |
dc.citation.publicationname | NEW JOURNAL OF PHYSICS | - |
dc.identifier.doi | 10.1088/1367-2630/17/9/093004 | - |
dc.embargo.terms | 2017-02-01 | - |
dc.contributor.localauthor | Choi, Pyuck-Pa | - |
dc.contributor.nonIdAuthor | Friák, M | - |
dc.contributor.nonIdAuthor | Tytko, D | - |
dc.contributor.nonIdAuthor | Holec, D | - |
dc.contributor.nonIdAuthor | Eisenlohr, P | - |
dc.contributor.nonIdAuthor | Raabe, D | - |
dc.contributor.nonIdAuthor | Neugebauer, J | - |
dc.description.isOpenAccess | Y | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | superlattices | - |
dc.subject.keywordAuthor | elasticity | - |
dc.subject.keywordAuthor | ab initio | - |
dc.subject.keywordAuthor | nitrides | - |
dc.subject.keywordAuthor | Young&apos | - |
dc.subject.keywordAuthor | s modulus | - |
dc.subject.keywordAuthor | composites | - |
dc.subject.keywordPlus | CRN/ALN MULTILAYER COATINGS | - |
dc.subject.keywordPlus | AUGMENTED-WAVE METHOD | - |
dc.subject.keywordPlus | HARD COATINGS | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | ELASTIC PROPERTIES | - |
dc.subject.keywordPlus | THERMAL-STABILITY | - |
dc.subject.keywordPlus | HEAT-TREATMENT | - |
dc.subject.keywordPlus | CRN COATINGS | - |
dc.subject.keywordPlus | OXIDATION | - |
dc.subject.keywordPlus | CRYSTALLINE | - |
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