Multi-phase ELAStic Aggregates (MELASA) software tool for
modeling anisotropic elastic properties of lamellar composites

J 2020

Multi-phase ELAStic Aggregates (MELASA) software tool for modeling anisotropic elastic properties of lamellar composites

FRIÁK, Martin, Dušan LAGO, Nikola KOUTNÁ, David HOLEC, Tomáš REBOK et. al.

Základní údaje

Originální název

Multi-phase ELAStic Aggregates (MELASA) software tool for modeling anisotropic elastic properties of lamellar composites

Autoři

FRIÁK, Martin (203 Česká republika, garant), Dušan LAGO (703 Slovensko, domácí), Nikola KOUTNÁ (203 Česká republika, domácí), David HOLEC (203 Česká republika), Tomáš REBOK (203 Česká republika, domácí) a Mojmír ŠOB (203 Česká republika)

Vydání

Computer Physics Communications, Amsterdam, Elsevier, 2020, 0010-4655

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10201 Computer sciences, information science, bioinformatics

Stát vydavatele

Nizozemské království

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL URL

Impakt faktor

Impact factor: 4.390

Kód RIV

RIV/00216224:14610/20:00113974

Organizační jednotka

Ústav výpočetní techniky

DOI

http://dx.doi.org/10.1016/j.cpc.2019.106863

UT WoS

000503093400014

Klíčová slova anglicky

composites; elasticity; anisotropy; superlattices; coherency; web application

Štítky

J-D1, J-Q1

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 10. 8. 2023 09:57, Mgr. Marie Novosadová Šípková, DiS.

Anotace

V originále

We introduce a new web-based tool called MELASA (Multi-phase ELASticAggregates), open-access available at https://melasa.cerit-sc.cz, for computations andvisualizations of anisotropic elastic properties of lamellar (nano-)composites. MELASAimplements a linear-elasticity method by M. Grimsditch and F. Nizzoli (Phys. Rev. B 33(1986) 5891), originally developed for superlattices of any symmetry. Our toolcomputes anisotropic elastic properties of a specific type of periodically reperatedlamellar (nano-)composites using matrices of elastic stiffnesses of co-existing phasesas input. Elastic properties are visualized in the form of directional dependencies ofselected elastic characteristics (Young's modulus and linear compressibility). MELASAfurther generalizes the Grimsditch-Nizzoli approach, which was originally formulated foronly two phases, to multiple-phase composites. Additionally, our implementation allowsfor treating internal rotations of local coordination systems corresponding to the naturalset of coordinates that match directional vectors of unit cell defining crystal latticewithin the co-existing phases. Fe-Al-based superalloy nanocomposites are employedas a numerical example of superlattices with the input and output elastic stiffnessesdetermined by quantum-mechanical calculations. In particular, three different atomicconfigurations of interfaces in superlattices containing the ordered Fe3Al phase and adisordered Fe-Al phase with 18.75at.\%Al (modeled by a special quasi-randomstructure, SQS) are considered. They differ by relative positions of sublattices in Fe3Al(an antiphase-like shift) and/or atomic planes in Fe-18.75at.%Al with respect to theinterface.

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

LM2015085, projekt VaV

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

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

90069, velká výzkumná infrastruktura

Název: IPMINFRA

Citovat

FRIÁK, Martin, Dušan LAGO, Nikola KOUTNÁ, David HOLEC, Tomáš REBOK a Mojmír ŠOB. Multi-phase ELAStic Aggregates (MELASA) software tool for modeling anisotropic elastic properties of lamellar composites. Computer Physics Communications. Amsterdam: Elsevier, 2020, roč. 247, FEB 2020, s. 1-9. ISSN 0010-4655. Dostupné z: https://dx.doi.org/10.1016/j.cpc.2019.106863.

@article{1548536,
   author = {Friák, Martin and Lago, Dušan and Koutná, Nikola and Holec, David and Rebok, Tomáš and Šob, Mojmír},
   article_location = {Amsterdam},
   article_number = {FEB 2020},
   doi = {http://dx.doi.org/10.1016/j.cpc.2019.106863},
   keywords = {composites; elasticity; anisotropy; superlattices; coherency; web application},
   language = {eng},
   issn = {0010-4655},
   journal = {Computer Physics Communications},
   note = {Autor/ka nereagovala na žádost o doplnění podílu. Podíl doplněn rovnocenně podle počtu participujících HS (dle rozhodnutí vedení PřF).},
   title = {Multi-phase ELAStic Aggregates (MELASA) software tool for modeling anisotropic elastic properties of lamellar composites},
   url = {http://dx.doi.org/10.1016/j.cpc.2019.106863},
   volume = {247},
   year = {2020}
}

TY  - JOUR
ID  - 1548536
AU  - Friák, Martin - Lago, Dušan - Koutná, Nikola - Holec, David - Rebok, Tomáš - Šob, Mojmír
PY  - 2020
TI  - Multi-phase ELAStic Aggregates (MELASA) software tool for modeling anisotropic elastic properties of lamellar composites
JF  - Computer Physics Communications
VL  - 247
IS  - FEB 2020
SP  - 1-9
EP  - 1-9
PB  - Elsevier
SN  - 00104655
N1  - Autor/ka nereagovala na žádost o doplnění podílu. Podíl doplněn rovnocenně podle počtu participujících HS (dle rozhodnutí vedení PřF).
KW  - composites
KW  - elasticity
KW  - anisotropy
KW  - superlattices
KW  - coherency
KW  - web application
UR  - http://dx.doi.org/10.1016/j.cpc.2019.106863
N2  - We introduce a new web-based tool called MELASA (Multi-phase ELASticAggregates), open-access available at https://melasa.cerit-sc.cz, for computations andvisualizations of anisotropic elastic properties of lamellar (nano-)composites. MELASAimplements a linear-elasticity method by M. Grimsditch and F. Nizzoli (Phys. Rev. B 33(1986) 5891), originally developed for superlattices of any symmetry. Our toolcomputes anisotropic elastic properties of a specific type of periodically reperatedlamellar (nano-)composites using matrices of elastic stiffnesses of co-existing phasesas input. Elastic properties are visualized in the form of directional dependencies ofselected elastic characteristics (Young's modulus and linear compressibility). MELASAfurther generalizes the Grimsditch-Nizzoli approach, which was originally formulated foronly two phases, to multiple-phase composites. Additionally, our implementation allowsfor treating internal rotations of local coordination systems corresponding to the naturalset of coordinates that match directional vectors of unit cell defining crystal latticewithin the co-existing phases. Fe-Al-based superalloy nanocomposites are employedas a numerical example of superlattices with the input and output elastic stiffnessesdetermined by quantum-mechanical calculations. In particular, three different atomicconfigurations of interfaces in superlattices containing the ordered Fe3Al phase and adisordered Fe-Al phase with 18.75at.\%Al (modeled by a special quasi-randomstructure, SQS) are considered. They differ by relative positions of sublattices in Fe3Al(an antiphase-like shift) and/or atomic planes in Fe-18.75at.%Al with respect to theinterface.
ER  -

FRIÁK, Martin, Dušan LAGO, Nikola KOUTNÁ, David HOLEC, Tomáš REBOK a Mojmír ŠOB. Multi-phase ELAStic Aggregates (MELASA) software tool for modeling anisotropic elastic properties of lamellar composites. \textit{Computer Physics Communications}. Amsterdam: Elsevier, 2020, roč.~247, FEB 2020, s.~1-9. ISSN~0010-4655. Dostupné z: https://dx.doi.org/10.1016/j.cpc.2019.106863.

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