Chemical short-range order increases the phonon heat conductivity in a refractory high-entropy alloy

Autores
Mora Barzaga, Geraudys; Urbassek, Herbert M.; Deluigi, Orlando Raul; Pasinetti, Pedro Marcelo; Bringa, Eduardo Marcial
Año de publicación
2024
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We study the effects of the chemical short-range order (SRO) on the thermal conductivity of therefractory high-entropy alloy HfNbTaTiZr using atomistic simulation. Samples with different degreesof chemical SRO are prepared by a Monte Carlo scheme. With increasing SRO, a tendency of formingHfTi and TiZr clusters is found. The phonon density of states is determined from the velocity autocorrelation function and chemical SRO modifies the high-frequency part of the phonon density ofstates. Lattice heat conductivity is calculated by non-equilibrium molecular dynamics simulations.The heat conductivity of the random alloy is lower than that of the segregated binary alloys. Phononscattering by SRO precipitates might be expected to reduce scattering times and, therefore, decreasethermal conductivity. We find that, in contrast, due to the increase of the conductivity alongside SROcluster percolation pathways, SRO increases the lattice heat conductivity by around 12 %. This isexpected to be a general result, extending to other HEAs.
Fil: Mora Barzaga, Geraudys. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Mendoza. Facultad de Ingenieria; Argentina
Fil: Urbassek, Herbert M.. University of Kaiserslautern-Landau; Alemania
Fil: Deluigi, Orlando Raul. Universidad de Mendoza. Facultad de Ingenieria; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Pasinetti, Pedro Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Bringa, Eduardo Marcial. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Mayor; Chile. Universidad de Mendoza. Facultad de Ingenieria; Argentina
Materia
High-entropy alloy
Heat conductivity
Vibrational density of states
Percolation
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/257110
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Chemical short-range order increases the phonon heat conductivity in a refractory high-entropy alloyMora Barzaga, GeraudysUrbassek, Herbert M.Deluigi, Orlando RaulPasinetti, Pedro MarceloBringa, Eduardo MarcialHigh-entropy alloyHeat conductivityVibrational density of statesPercolationhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We study the effects of the chemical short-range order (SRO) on the thermal conductivity of therefractory high-entropy alloy HfNbTaTiZr using atomistic simulation. Samples with different degreesof chemical SRO are prepared by a Monte Carlo scheme. With increasing SRO, a tendency of formingHfTi and TiZr clusters is found. The phonon density of states is determined from the velocity autocorrelation function and chemical SRO modifies the high-frequency part of the phonon density ofstates. Lattice heat conductivity is calculated by non-equilibrium molecular dynamics simulations.The heat conductivity of the random alloy is lower than that of the segregated binary alloys. Phononscattering by SRO precipitates might be expected to reduce scattering times and, therefore, decreasethermal conductivity. We find that, in contrast, due to the increase of the conductivity alongside SROcluster percolation pathways, SRO increases the lattice heat conductivity by around 12 %. This isexpected to be a general result, extending to other HEAs.Fil: Mora Barzaga, Geraudys. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Mendoza. Facultad de Ingenieria; ArgentinaFil: Urbassek, Herbert M.. University of Kaiserslautern-Landau; AlemaniaFil: Deluigi, Orlando Raul. Universidad de Mendoza. Facultad de Ingenieria; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Pasinetti, Pedro Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; ArgentinaFil: Bringa, Eduardo Marcial. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Mayor; Chile. Universidad de Mendoza. Facultad de Ingenieria; ArgentinaSpringer Nature2024-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/257110Mora Barzaga, Geraudys; Urbassek, Herbert M.; Deluigi, Orlando Raul; Pasinetti, Pedro Marcelo; Bringa, Eduardo Marcial; Chemical short-range order increases the phonon heat conductivity in a refractory high-entropy alloy; Springer Nature; Scientific Reports; 14; 1; 9-2024; 1-172045-2322CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.nature.com/articles/s41598-024-70500-9info:eu-repo/semantics/altIdentifier/doi/10.1038/s41598-024-70500-9info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:37:19Zoai:ri.conicet.gov.ar:11336/257110instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:37:19.412CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Chemical short-range order increases the phonon heat conductivity in a refractory high-entropy alloy
title Chemical short-range order increases the phonon heat conductivity in a refractory high-entropy alloy
spellingShingle Chemical short-range order increases the phonon heat conductivity in a refractory high-entropy alloy
Mora Barzaga, Geraudys
High-entropy alloy
Heat conductivity
Vibrational density of states
Percolation
title_short Chemical short-range order increases the phonon heat conductivity in a refractory high-entropy alloy
title_full Chemical short-range order increases the phonon heat conductivity in a refractory high-entropy alloy
title_fullStr Chemical short-range order increases the phonon heat conductivity in a refractory high-entropy alloy
title_full_unstemmed Chemical short-range order increases the phonon heat conductivity in a refractory high-entropy alloy
title_sort Chemical short-range order increases the phonon heat conductivity in a refractory high-entropy alloy
dc.creator.none.fl_str_mv Mora Barzaga, Geraudys
Urbassek, Herbert M.
Deluigi, Orlando Raul
Pasinetti, Pedro Marcelo
Bringa, Eduardo Marcial
author Mora Barzaga, Geraudys
author_facet Mora Barzaga, Geraudys
Urbassek, Herbert M.
Deluigi, Orlando Raul
Pasinetti, Pedro Marcelo
Bringa, Eduardo Marcial
author_role author
author2 Urbassek, Herbert M.
Deluigi, Orlando Raul
Pasinetti, Pedro Marcelo
Bringa, Eduardo Marcial
author2_role author
author
author
author
dc.subject.none.fl_str_mv High-entropy alloy
Heat conductivity
Vibrational density of states
Percolation
topic High-entropy alloy
Heat conductivity
Vibrational density of states
Percolation
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We study the effects of the chemical short-range order (SRO) on the thermal conductivity of therefractory high-entropy alloy HfNbTaTiZr using atomistic simulation. Samples with different degreesof chemical SRO are prepared by a Monte Carlo scheme. With increasing SRO, a tendency of formingHfTi and TiZr clusters is found. The phonon density of states is determined from the velocity autocorrelation function and chemical SRO modifies the high-frequency part of the phonon density ofstates. Lattice heat conductivity is calculated by non-equilibrium molecular dynamics simulations.The heat conductivity of the random alloy is lower than that of the segregated binary alloys. Phononscattering by SRO precipitates might be expected to reduce scattering times and, therefore, decreasethermal conductivity. We find that, in contrast, due to the increase of the conductivity alongside SROcluster percolation pathways, SRO increases the lattice heat conductivity by around 12 %. This isexpected to be a general result, extending to other HEAs.
Fil: Mora Barzaga, Geraudys. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Mendoza. Facultad de Ingenieria; Argentina
Fil: Urbassek, Herbert M.. University of Kaiserslautern-Landau; Alemania
Fil: Deluigi, Orlando Raul. Universidad de Mendoza. Facultad de Ingenieria; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Pasinetti, Pedro Marcelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina
Fil: Bringa, Eduardo Marcial. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Mayor; Chile. Universidad de Mendoza. Facultad de Ingenieria; Argentina
description We study the effects of the chemical short-range order (SRO) on the thermal conductivity of therefractory high-entropy alloy HfNbTaTiZr using atomistic simulation. Samples with different degreesof chemical SRO are prepared by a Monte Carlo scheme. With increasing SRO, a tendency of formingHfTi and TiZr clusters is found. The phonon density of states is determined from the velocity autocorrelation function and chemical SRO modifies the high-frequency part of the phonon density ofstates. Lattice heat conductivity is calculated by non-equilibrium molecular dynamics simulations.The heat conductivity of the random alloy is lower than that of the segregated binary alloys. Phononscattering by SRO precipitates might be expected to reduce scattering times and, therefore, decreasethermal conductivity. We find that, in contrast, due to the increase of the conductivity alongside SROcluster percolation pathways, SRO increases the lattice heat conductivity by around 12 %. This isexpected to be a general result, extending to other HEAs.
publishDate 2024
dc.date.none.fl_str_mv 2024-09
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/257110
Mora Barzaga, Geraudys; Urbassek, Herbert M.; Deluigi, Orlando Raul; Pasinetti, Pedro Marcelo; Bringa, Eduardo Marcial; Chemical short-range order increases the phonon heat conductivity in a refractory high-entropy alloy; Springer Nature; Scientific Reports; 14; 1; 9-2024; 1-17
2045-2322
CONICET Digital
CONICET
url http://hdl.handle.net/11336/257110
identifier_str_mv Mora Barzaga, Geraudys; Urbassek, Herbert M.; Deluigi, Orlando Raul; Pasinetti, Pedro Marcelo; Bringa, Eduardo Marcial; Chemical short-range order increases the phonon heat conductivity in a refractory high-entropy alloy; Springer Nature; Scientific Reports; 14; 1; 9-2024; 1-17
2045-2322
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.nature.com/articles/s41598-024-70500-9
info:eu-repo/semantics/altIdentifier/doi/10.1038/s41598-024-70500-9
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Springer Nature
publisher.none.fl_str_mv Springer Nature
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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