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.

Basic information

Original name

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

Authors

FRIÁK, Martin (203 Czech Republic, guarantor), Dušan LAGO (703 Slovakia, belonging to the institution), Nikola KOUTNÁ (203 Czech Republic, belonging to the institution), David HOLEC (203 Czech Republic), Tomáš REBOK (203 Czech Republic, belonging to the institution) and Mojmír ŠOB (203 Czech Republic)

Edition

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

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10201 Computer sciences, information science, bioinformatics

Country of publisher

Netherlands

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL URL

Impact factor

Impact factor: 4.390

RIV identification code

RIV/00216224:14610/20:00113974

Organization unit

Institute of Computer Science

DOI

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

UT WoS

000503093400014

Keywords in English

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

Abstract

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.

Links

GA17-22139S, research and development project

Name: Teorií vedený vývoj nových superslitin na bázi Fe-Al (Acronym: Vývoj superslitin na bázi Fe-Al)

Investor: Czech Science Foundation

LM2015085, research and development project

Name: CERIT Scientific Cloud (Acronym: CERIT-SC)

Investor: Ministry of Education, Youth and Sports of the CR, CERIT Scientific Cloud

90069, large research infrastructures

Name: IPMINFRA

Citovat

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

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