Stability and elasticity of metastable solid solutions and
superlattices in the MoN-TaN system: First-principles
calculations

J 2018

Stability and elasticity of metastable solid solutions and superlattices in the MoN-TaN system: First-principles calculations

KOUTNÁ, Nikola, D. HOLEC, Martin FRIÁK, P.H. MAYRHOFER, Mojmír ŠOB et. al.

Základní údaje

Originální název

Stability and elasticity of metastable solid solutions and superlattices in the MoN-TaN system: First-principles calculations

Autoři

KOUTNÁ, Nikola (203 Česká republika, domácí), D. HOLEC (40 Rakousko), Martin FRIÁK (203 Česká republika, domácí), P.H. MAYRHOFER (40 Rakousko) a Mojmír ŠOB (203 Česká republika, garant, domácí)

Vydání

MATERIALS & DESIGN, OXFORD, ELSEVIER SCI LTD, 2018, 0264-1275

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 5.770

Kód RIV

RIV/00216224:14310/18:00106542

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.1016/j.matdes.2018.02.033

UT WoS

000427609400029

Klíčová slova anglicky

MoN-TaN; Phase stability; Symmetry; Elasticity; Electronic properties

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 23. 4. 2024 14:25, Mgr. Michal Petr

Anotace

V originále

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.

Návaznosti

LM2015085, projekt VaV

Název: CERIT Scientific Cloud (Akronym: CERIT-SC)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CERIT Scientific Cloud

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020

Citovat

KOUTNÁ, Nikola, D. HOLEC, Martin FRIÁK, P.H. MAYRHOFER a Mojmír ŠOB. Stability and elasticity of metastable solid solutions and superlattices in the MoN-TaN system: First-principles calculations. MATERIALS & DESIGN. OXFORD: ELSEVIER SCI LTD, 2018, roč. 144, APR, s. 310-322. ISSN 0264-1275. Dostupné z: https://dx.doi.org/10.1016/j.matdes.2018.02.033.

@article{1504299,
   author = {Koutná, Nikola and Holec, D. and Friák, Martin and Mayrhofer, P.H. and Šob, Mojmír},
   article_location = {OXFORD},
   article_number = {APR},
   doi = {http://dx.doi.org/10.1016/j.matdes.2018.02.033},
   keywords = {MoN-TaN; Phase stability; Symmetry; Elasticity; Electronic properties},
   language = {eng},
   issn = {0264-1275},
   journal = {MATERIALS & DESIGN},
   title = {Stability and elasticity of metastable solid solutions and superlattices in the MoN-TaN system: First-principles calculations},
   url = {http://dx.doi.org/10.1016/j.matdes.2018.02.033},
   volume = {144},
   year = {2018}
}

TY  - JOUR
ID  - 1504299
AU  - Koutná, Nikola - Holec, D. - Friák, Martin - Mayrhofer, P.H. - Šob, Mojmír
PY  - 2018
TI  - Stability and elasticity of metastable solid solutions and superlattices in the MoN-TaN system: First-principles calculations
JF  - MATERIALS & DESIGN
VL  - 144
IS  - APR
SP  - 310-322
EP  - 310-322
PB  - ELSEVIER SCI LTD
SN  - 02641275
KW  - MoN-TaN
KW  - Phase stability
KW  - Symmetry
KW  - Elasticity
KW  - Electronic properties
UR  - http://dx.doi.org/10.1016/j.matdes.2018.02.033
N2  - 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.
ER  -

KOUTNÁ, Nikola, D. HOLEC, Martin FRIÁK, P.H. MAYRHOFER a Mojmír ŠOB. Stability and elasticity of metastable solid solutions and superlattices in the MoN-TaN system: First-principles calculations. \textit{MATERIALS \&{}amp; DESIGN}. OXFORD: ELSEVIER SCI LTD, 2018, roč.~144, APR, s.~310-322. ISSN~0264-1275. Dostupné z: https://dx.doi.org/10.1016/j.matdes.2018.02.033.

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