Počet záznamů: 1
Stability and elasticity of metastable solid solutions and superlattices in the MoN-TaN system: First-principles calculations
- 1.
SYSNO ASEP 0493529 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Stability and elasticity of metastable solid solutions and superlattices in the MoN-TaN system: First-principles calculations Tvůrce(i) Koutná, N. (CZ)
Holec, D. (AT)
Friák, Martin (UFM-A) RID, ORCID
Mayrhofer, P. H. (AT)
Šob, Mojmír (UFM-A) RID, ORCIDCelkový počet autorů 5 Zdroj.dok. Materials and Design. - : Elsevier - ISSN 0264-1275
Roč. 144, APR (2018), s. 310-322Poč.str. 13 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova nitride thin-films ; ti-al-n ; mechanical-properties ; molybdenum nitride ; electronic-properties ; oxidation resistance ; superhard materials ; optical-properties ; thermal-stability ; mixed-crystals ; MoN-TaN ; Phase stability ; Symmetry ; Elasticity ; Electronic properties Vědní obor RIV BM - Fyzika pevných látek a magnetismus Obor OECD Condensed matter physics (including formerly solid state physics, supercond.) CEP LQ1601 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy GA16-24711S GA ČR - Grantová agentura ČR Institucionální podpora UFM-A - RVO:68081723 UT WOS 000427609400029 EID SCOPUS 85042302061 DOI 10.1016/j.matdes.2018.02.033 Anotace In order to develop design rules for novel nitride-based coatings, we investigate trends in thermodynamic, structural, elastic, and electronic properties ofMo1-xTaxNsingle-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 between the NaCl-type and the hexagonal NiAs-type modifications. Similarly, the bi-axial coherency stresses in MoN/TaN break the cubic symmetry beyond simple tetragonal distortions, leading to a new tetragonal zeta-phase (P4/nmm, #129). Both zeta-MoN and zeta-TaN have lower formation energy than their cubic counterparts. Unlike the cubic TaN, the zeta-TaN is also dynamically stable. The hexagonal alloys are predicted to be extremely hard, though, much less ductile than the cubic polymorphs and superlattices. (C) 2018 Elsevier Ltd. All rights reserved. Pracoviště Ústav fyziky materiálu Kontakt Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Rok sběru 2019
Počet záznamů: 1