Strength and Brittleness of Interfaces in Fe-Al Superalloy
Nanocomposites under Multiaxial Loading: An ab initio and
Atomistic Study

J 2018

Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study

SESTAK, P.; Martin FRIÁK; D. HOLEC; Monika VŠIANSKÁ; Mojmír ŠOB et al.

Základní údaje

Originální název

Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study

Autoři

SESTAK, P.; Martin FRIÁK; D. HOLEC; Monika VŠIANSKÁ a Mojmír ŠOB

Vydání

Nanomaterials, Basel, MDPI, 2018, 2079-4991

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Švýcarsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 4.034

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/18:00101766

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

Fe-Al; superalloys; order; tensile strength; elasticity; ab initio; stability; nanocomposite

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

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

Anotace

V originále

We present an ab initio and atomistic study of the stress-strain response and elastic stability of the ordered Fe3Al compound with the D0(3) structure and a disordered Fe-Al solid solution with 18.75 at.% Al as well as of a nanocomposite consisting of an equal molar amount of both phases under uniaxial loading along the [001] direction. The tensile tests were performed under complex conditions including the effect of the lateral stress on the tensile strength and temperature effect. By comparing the behavior of individual phases with that of the nanocomposite we find that the disordered Fe-Al phase represents the weakest point of the studied nanocomposite in terms of tensile loading. The cleavage plane of the whole nanocomposite is identical to that identified when loading is applied solely to the disordered Fe-Al phase. It also turns out that the mechanical stability is strongly affected by softening of elastic constants C' and/or C-66 and by corresponding elastic instabilities. Interestingly, we found that uniaxial straining of the ordered Fe3Al with the D0(3) structure leads almost to hydrostatic loading. Furthermore, increasing lateral stress linearly increases the tensile strength. This was also confirmed by molecular dynamics simulations employing Embedded Atom Method (EAM) potential. The molecular dynamics simulations also revealed that the thermal vibrations significantly decrease the tensile strength.

Návaznosti

GA17-22139S, projekt VaV

Název: Teorií vedený vývoj nových superslitin na bázi Fe-Al (Akronym: Vývoj superslitin na bázi Fe-Al)

Investor: Grantová agentura ČR, Teorií vedený vývoj nových superslitin na bázi Fe-Al

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

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

Citovat

SESTAK, P.; Martin FRIÁK; D. HOLEC; Monika VŠIANSKÁ a Mojmír ŠOB. Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study. Nanomaterials. Basel: MDPI, 2018, roč. 8, č. 11, s. 873-892. ISSN 2079-4991. Dostupné z: https://doi.org/10.3390/nano8110873.

@article{1504319,
   author = {Sestak, P. and Friák, Martin and Holec, D. and Všianská, Monika and Šob, Mojmír},
   article_location = {Basel},
   article_number = {11},
   doi = {https://doi.org/10.3390/nano8110873},
   keywords = {Fe-Al; superalloys; order; tensile strength; elasticity; ab initio; stability; nanocomposite},
   language = {eng},
   issn = {2079-4991},
   journal = {Nanomaterials},
   title = {Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study},
   url = {http://dx.doi.org/10.3390/nano8110873},
   volume = {8},
   year = {2018}
}

TY  - JOUR
ID  - 1504319
AU  - Sestak, P. - Friák, Martin - Holec, D. - Všianská, Monika - Šob, Mojmír
PY  - 2018
TI  - Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study
JF  - Nanomaterials
VL  - 8
IS  - 11
SP  - 873
EP  - 873
PB  - MDPI
SN  - 20794991
KW  - Fe-Al
KW  - superalloys
KW  - order
KW  - tensile strength
KW  - elasticity
KW  - ab initio
KW  - stability
KW  - nanocomposite
UR  - http://dx.doi.org/10.3390/nano8110873
N2  - We present an ab initio and atomistic study of the stress-strain response and elastic stability of the ordered Fe3Al compound with the D0(3) structure and a disordered Fe-Al solid solution with 18.75 at.% Al as well as of a nanocomposite consisting of an equal molar amount of both phases under uniaxial loading along the [001] direction. The tensile tests were performed under complex conditions including the effect of the lateral stress on the tensile strength and temperature effect. By comparing the behavior of individual phases with that of the nanocomposite we find that the disordered Fe-Al phase represents the weakest point of the studied nanocomposite in terms of tensile loading. The cleavage plane of the whole nanocomposite is identical to that identified when loading is applied solely to the disordered Fe-Al phase. It also turns out that the mechanical stability is strongly affected by softening of elastic constants C' and/or C-66 and by corresponding elastic instabilities. Interestingly, we found that uniaxial straining of the ordered Fe3Al with the D0(3) structure leads almost to hydrostatic loading. Furthermore, increasing lateral stress linearly increases the tensile strength. This was also confirmed by molecular dynamics simulations employing Embedded Atom Method (EAM) potential. The molecular dynamics simulations also revealed that the thermal vibrations significantly decrease the tensile strength.
ER  -

SESTAK, P.; Martin FRIÁK; D. HOLEC; Monika VŠIANSKÁ a Mojmír ŠOB. Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study. \textit{Nanomaterials}. Basel: MDPI, 2018, roč.~8, č.~11, s.~873-892. ISSN~2079-4991. Dostupné z: https://doi.org/10.3390/nano8110873.

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