Tensorial elastic properties and stability of interface states
associated with Sigma 5(210) grain boundaries in Ni3(Al,Si)

J 2017

Tensorial elastic properties and stability of interface states associated with Sigma 5(210) grain boundaries in Ni3(Al,Si)

FRIÁK, Martin; Monika VŠIANSKÁ; David HOLEC; Martin ZELENY; Mojmír ŠOB et. al.

Základní údaje

Originální název

Tensorial elastic properties and stability of interface states associated with Sigma 5(210) grain boundaries in Ni3(Al,Si)

Autoři

FRIÁK, Martin; Monika VŠIANSKÁ; David HOLEC; Martin ZELENY a Mojmír ŠOB

Vydání

SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS, ABINGDON, TAYLOR & FRANCIS LTD, 2017, 1468-6996

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10302 Condensed matter physics

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 4.787

Kód RIV

RIV/00216224:14740/17:00094772

Organizační jednotka

Středoevropský technologický institut

DOI

https://doi.org/10.1080/14686996.2017.1312519

UT WoS

000400382000001

EID Scopus

2-s2.0-85019167940

Klíčová slova anglicky

Ab initio calculations; elasticity; grain boundaries; segregation

Štítky

OA, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 24. 2. 2020 17:35, Mgr. Marie Novosadová Šípková, DiS.

Anotace

V originále

Grain boundaries (GBs) represent one of the most important types of defects in solids and their instability leads to catastrophic failures in materials. Grain boundaries are challenging for theoretical studies because of their distorted atomic structure. Fortunately, quantum-mechanical methods can reliably compute their properties. We calculate and analyze (tensorial) anisotropic elastic properties of periodic approximants of interface states associated with GBs in one of the most important intermetallic compounds for industrial applications, Ni3Al, appearing in Ni-based superalloys. Focusing on the Sigma 5(210) GBs as a case study, we assess the mechanical stability of the corresponding interface states by checking rigorous elasticity-based Born stability criteria. The critical elastic constant is found three-/five-fold softer contributing thus to the reduction of the mechanical stability of Ni3Al polycrystals (experiments show their GB-related failure). The tensorial elasto-chemical complexity of interface states associated with the studied GBs exemplifies itself in high sensitivity of elastic constants to the GB composition. As another example we study the impact caused by Si atoms segregating into the atomic layers close to the GB and substituting Al atoms. If wisely exploited, our study paves the way towards solute-controlled design of GB-related interface states with controlled stability and/or tensorial properties. [GRAPHICS] .

Návaznosti

GA14-22490S, projekt VaV

Název: Struktura, magnetismus a pevnost rozhraní v pokročilých kovových materiálech

Investor: Grantová agentura ČR, Struktura, magnetismus a pevnost rozhraní v pokročilých kovových materiálech

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

FRIÁK, Martin; Monika VŠIANSKÁ; David HOLEC; Martin ZELENY a Mojmír ŠOB. Tensorial elastic properties and stability of interface states associated with Sigma 5(210) grain boundaries in Ni3(Al,Si). SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS. ABINGDON: TAYLOR & FRANCIS LTD, 2017, roč. 18, č. 1, s. 273-282. ISSN 1468-6996. Dostupné z: https://doi.org/10.1080/14686996.2017.1312519.

@article{1381987,
   author = {Friák, Martin and Všianská, Monika and Holec, David and Zeleny, Martin and Šob, Mojmír},
   article_location = {ABINGDON},
   article_number = {1},
   doi = {https://doi.org/10.1080/14686996.2017.1312519},
   keywords = {Ab initio calculations; elasticity; grain boundaries; segregation},
   language = {eng},
   issn = {1468-6996},
   journal = {SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS},
   title = {Tensorial elastic properties and stability of interface states associated with Sigma 5(210) grain boundaries in Ni3(Al,Si)},
   url = {http://www.tandfonline.com/doi/full/10.1080/14686996.2017.1312519},
   volume = {18},
   year = {2017}
}

TY  - JOUR
ID  - 1381987
AU  - Friák, Martin - Všianská, Monika - Holec, David - Zeleny, Martin - Šob, Mojmír
PY  - 2017
TI  - Tensorial elastic properties and stability of interface states associated with Sigma 5(210) grain boundaries in Ni3(Al,Si)
JF  - SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS
VL  - 18
IS  - 1
SP  - 273-282
EP  - 273-282
PB  - TAYLOR & FRANCIS LTD
SN  - 14686996
KW  - Ab initio calculations
KW  - elasticity
KW  - grain boundaries
KW  - segregation
UR  - http://www.tandfonline.com/doi/full/10.1080/14686996.2017.1312519
L2  - http://www.tandfonline.com/doi/full/10.1080/14686996.2017.1312519
N2  - Grain boundaries (GBs) represent one of the most important types of defects in solids and their instability leads to catastrophic failures in materials. Grain boundaries are challenging for theoretical studies because of their distorted atomic structure. Fortunately, quantum-mechanical methods can reliably compute their properties. We calculate and analyze (tensorial) anisotropic elastic properties of periodic approximants of interface states associated with GBs in one of the most important intermetallic compounds for industrial applications, Ni3Al, appearing in Ni-based superalloys. Focusing on the Sigma 5(210) GBs as a case study, we assess the mechanical stability of the corresponding interface states by checking rigorous elasticity-based Born stability criteria. The critical elastic constant is found three-/five-fold softer contributing thus to the reduction of the mechanical stability of Ni3Al polycrystals (experiments show their GB-related failure). The tensorial elasto-chemical complexity of interface states associated with the studied GBs exemplifies itself in high sensitivity of elastic constants to the GB composition. As another example we study the impact caused by Si atoms segregating into the atomic layers close to the GB and substituting Al atoms. If wisely exploited, our study paves the way towards solute-controlled design of GB-related interface states with controlled stability and/or tensorial properties. [GRAPHICS] .
ER  -

FRIÁK, Martin; Monika VŠIANSKÁ; David HOLEC; Martin ZELENY a Mojmír ŠOB. Tensorial elastic properties and stability of interface states associated with Sigma 5(210) grain boundaries in Ni3(Al,Si). \textit{SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS}. ABINGDON: TAYLOR \&{} FRANCIS LTD, 2017, roč.~18, č.~1, s.~273-282. ISSN~1468-6996. Dostupné z: https://doi.org/10.1080/14686996.2017.1312519.

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