Design of high entropy alloys for hydrogen storage: study of the Mg-V-Al-Cr-Ni, Mg-Al-Ti-Mn-Nb and Ti-V-Nb-Cr systems
Autor(a) principal: | |
---|---|
Data de Publicação: | 2021 |
Tipo de documento: | Tese |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFSCAR |
Texto Completo: | https://repositorio.ufscar.br/handle/ufscar/14616 |
Resumo: | The advent of high entropy alloys (HEA) has brought new opportunities and challenges to metallurgy. Due to extensive compositional field of HEAs, the possibility of controlling properties in a composition-driven approach becomes evident. However, this vast compositional field demands enormous efforts to select promising alloys for a given application. Up to now, an accurate model to effectively designing HEAs for hydrogen storage is still lacking. Thus, this thesis is dedicated to investigating the effects of the chemical composition on the structural and hydrogen storage properties of body-centered cubic (BCC) HEAs for hydrogen storage applications. Firstly, a set of lightweight HEAs of the Mg-V-Al-Cr-Ni system was produced by high-energy ball milling (HEBM). The experimental results indicate that a single-phase solid solution was only obtained for the equiatomic composition. The investigated alloys exhibited poor hydrogen storage properties. This behavior brought to light the importance of balancing hydride- and non-hydride-forming elements to tune the alloy’s hydrogen affinity, specially considering the mean enthalpy of hydrogen solution of the alloying elements. In a second step, a semi-empirical design method was employed to screen a single-phase BCC alloy with high hydrogen affinity from the Mg-Al-Ti-Mn-Nb system. Through the calculation of four composition-dependent parameters (φ, VEC, mean enthalpy of hydrogen solution and mean mean enthalpy ), the Mg12Al11Ti33Mn11Nb33 alloy was designed. When produced by HEBM, this alloy exhibited a single-phase BCC structure and interesting hydrogen storage properties, indicating that the design approach can be successfully applied to find interesting compositional regions for a multicomponent system, decreasing the number of experiments needed to find alloys with appropriate properties for hydrogen storage. In the third part of this study, the effects of adding a non-hydride-forming element in a multicomponent system composed only of hydride-forming elements was investigated. The CALPHAD method was applied to find a suitable alloy system. The (TiVNb)100-xCrx alloy system was selected, with x = 15, 25, and 35 at.%. In this range of composition, the CALPHAD method indicates the formation of single-phase BCC during solidification for the three alloys, which was confirmed experimentally. The hydrogen storage performance was evaluated, and it was verified that increasing the Cr/(TiVNb) ratio leads to significant increase in the equilibrium plateau pressure of the (TiVNb)100-xCrx alloys, without significant loss of maximum hydrogen storage capacity. It was demonstrated that the proportion of a non-hydride forming element can be used to tune the hydrogen storage properties of the HEAs. |
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Strozi, Renato BelliLeiva, Daniel Rodrigohttp://lattes.cnpq.br/6576844591900987Zepon, Guilhermehttp://lattes.cnpq.br/7924187202036614http://lattes.cnpq.br/1446491958389890eec5b345-32c2-41fb-9a66-866ddf966e0b2021-07-19T11:03:15Z2021-07-19T11:03:15Z2021-05-21STROZI, Renato Belli. Design of high entropy alloys for hydrogen storage: study of the Mg-V-Al-Cr-Ni, Mg-Al-Ti-Mn-Nb and Ti-V-Nb-Cr systems. 2021. Tese (Doutorado em Ciência e Engenharia de Materiais) – Universidade Federal de São Carlos, São Carlos, 2021. Disponível em: https://repositorio.ufscar.br/handle/ufscar/14616.https://repositorio.ufscar.br/handle/ufscar/14616The advent of high entropy alloys (HEA) has brought new opportunities and challenges to metallurgy. Due to extensive compositional field of HEAs, the possibility of controlling properties in a composition-driven approach becomes evident. However, this vast compositional field demands enormous efforts to select promising alloys for a given application. Up to now, an accurate model to effectively designing HEAs for hydrogen storage is still lacking. Thus, this thesis is dedicated to investigating the effects of the chemical composition on the structural and hydrogen storage properties of body-centered cubic (BCC) HEAs for hydrogen storage applications. Firstly, a set of lightweight HEAs of the Mg-V-Al-Cr-Ni system was produced by high-energy ball milling (HEBM). The experimental results indicate that a single-phase solid solution was only obtained for the equiatomic composition. The investigated alloys exhibited poor hydrogen storage properties. This behavior brought to light the importance of balancing hydride- and non-hydride-forming elements to tune the alloy’s hydrogen affinity, specially considering the mean enthalpy of hydrogen solution of the alloying elements. In a second step, a semi-empirical design method was employed to screen a single-phase BCC alloy with high hydrogen affinity from the Mg-Al-Ti-Mn-Nb system. Through the calculation of four composition-dependent parameters (φ, VEC, mean enthalpy of hydrogen solution and mean mean enthalpy ), the Mg12Al11Ti33Mn11Nb33 alloy was designed. When produced by HEBM, this alloy exhibited a single-phase BCC structure and interesting hydrogen storage properties, indicating that the design approach can be successfully applied to find interesting compositional regions for a multicomponent system, decreasing the number of experiments needed to find alloys with appropriate properties for hydrogen storage. In the third part of this study, the effects of adding a non-hydride-forming element in a multicomponent system composed only of hydride-forming elements was investigated. The CALPHAD method was applied to find a suitable alloy system. The (TiVNb)100-xCrx alloy system was selected, with x = 15, 25, and 35 at.%. In this range of composition, the CALPHAD method indicates the formation of single-phase BCC during solidification for the three alloys, which was confirmed experimentally. The hydrogen storage performance was evaluated, and it was verified that increasing the Cr/(TiVNb) ratio leads to significant increase in the equilibrium plateau pressure of the (TiVNb)100-xCrx alloys, without significant loss of maximum hydrogen storage capacity. It was demonstrated that the proportion of a non-hydride forming element can be used to tune the hydrogen storage properties of the HEAs.O advento das ligas de alta entropia (do inglês, HEA) vem abrindo novos caminhos na metalurgia. Devido ao extenso campo composicional dessa nova classe de ligas, a possibilidade de controlar propriedades em uma abordagem baseada em composição parece evidente. No entanto, este vasto campo composicional exige enormes esforços na seleção de ligas promissoras para uma determinada aplicação. Atualmente, ainda não existem relatos de trabalhos dedicados ao design de HEAs para armazenamento de hidrogênio. Assim, esta tese é dedicada a investigar os efeitos da composição química nas propriedades estruturais e de armazenamento de hidrogênio de HEAs de estrutura cúbica de corpo centrado (do inglês, BCC), desenvolvidas para aplicações de armazenamento de hidrogênio. Inicialmente, um conjunto de ligas de alta entropia do sistema Mg-V-Al-Cr-Ni foi produzido por moagem de alta energia (do inglês, HEBM). Os resultados experimentais indicaram que uma solução sólida monofásica foi obtida apenas para a composição quinaria e equiatômica. Além disso, as ligas investigadas exibiram propriedades de armazenamento de hidrogênio pobres. Este comportamento trouxe à luz a importância do balanço da fração de elementos formadores e não formadores de hidretos simples na composição de ligas BCCs, especialmente considerando a entalpia média da solução de hidrogênio dos elementos de liga. Em uma segunda etapa, visando obter uma liga BCC monofásica com alta afinidade ao hidrogênio, um método de projeto semi-empírico foi empregado na triagem de ligas do sistema Mg-Al-Ti-Mn-Nb. Através do cálculo de quatro parâmetros dependentes da composição (φ, VEC, entalpia média da solução de hidrogênio dos elementos de liga e entalpia média de formação de hidretos), foi proposta a liga Mg12Al11Ti33Mn11Nb33. A composição selecionada foi então processada por HEBM. Os resultados experimentais mostraram a formação de uma liga monofásica BCC com propriedades interessantes de armazenamento de hidrogênio. Esses resultados indicam sucesso na abordagem de design, diminuindo consideravelmente o número de experimentos necessários para encontrar campos composicionais de interesse. Na terceira parte deste estudo, foram investigados os efeitos da adição de um elemento não formador de hidreto em um sistema multicomponente composto apenas por elementos formadores de hidretos. Inicialmente, o método CALPHAD foi aplicado para encontrar um sistema adequado, onde ligas do sistema (TiVNb)100-xCrx foram propostas (x = 15, 25, and 35 at.%). Nessa faixa de composição, o método CALPHAD indica a formação de ligas monofásicas BCCs, o que foi confirmado experimentalmente. As propriedades de armazenamento de hidrogênio foram avaliadas, e verificou-se que o aumento da relação Cr/(TiVNb) leva ao aumento da pressão de equilíbrio destas ligas, contudo, sem perda significativa da capacidade máxima de armazenamento de hidrogênio. Desta maneira, foi demonstrado que a proporção de um elemento não formador de hidreto pode ser usada para ajustar as propriedades de armazenamento de hidrogênio de HEAs.Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)CAPES: 88882.332724/2019-01engUniversidade Federal de São CarlosCâmpus São CarlosPrograma de Pós-Graduação em Ciência e Engenharia de Materiais - PPGCEMUFSCarAttribution-NonCommercial-NoDerivs 3.0 Brazilhttp://creativecommons.org/licenses/by-nc-nd/3.0/br/info:eu-repo/semantics/openAccessLigas de alta entropiaArmazenagem de hidrogênioHidretos metálicosDesign de ligasMateriais armazenadores de hidrogênioHigh entropy alloysHydrogen storageMetal hydridesAlloy designHydrogen-storage materialsENGENHARIAS::ENGENHARIA DE MATERIAIS E METALURGICA::METALURGIA FISICADesign of high entropy alloys for hydrogen storage: study of the Mg-V-Al-Cr-Ni, Mg-Al-Ti-Mn-Nb and Ti-V-Nb-Cr systemsDesign de ligas de alta entropia para armazenamento de hidrogênio: estudo dos sistemas Mg-V-Al-Cr-Ni, Mg-Al-Ti-Mn-Nb e Ti-V-Nb-Crinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/doctoralThesis600600d0a7bfae-9779-4d88-b972-a012bdfc6aa3reponame:Repositório Institucional da UFSCARinstname:Universidade Federal de São Carlos (UFSCAR)instacron:UFSCARORIGINALRenato Belli Strozi - Tese.pdfRenato Belli Strozi - Tese.pdfTese - Arquivo principalapplication/pdf3130420https://repositorio.ufscar.br/bitstream/ufscar/14616/1/Renato%20Belli%20Strozi%20-%20Tese.pdf77ce1ab7f3363d18bc7d2a450366993bMD51BCo carta comprovante autoarquivamento - P.pdfBCo carta comprovante autoarquivamento - P.pdfapplication/pdf661017https://repositorio.ufscar.br/bitstream/ufscar/14616/2/BCo%20carta%20comprovante%20autoarquivamento%20-%20P.pdfca953311ae9c9492c847c4a6536ccb69MD52CC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8811https://repositorio.ufscar.br/bitstream/ufscar/14616/3/license_rdfe39d27027a6cc9cb039ad269a5db8e34MD53TEXTRenato Belli Strozi - Tese.pdf.txtRenato Belli Strozi - Tese.pdf.txtExtracted texttext/plain156714https://repositorio.ufscar.br/bitstream/ufscar/14616/4/Renato%20Belli%20Strozi%20-%20Tese.pdf.txtb0124d8d921a0070287194c9854f84c4MD54BCo carta comprovante autoarquivamento - P.pdf.txtBCo carta comprovante autoarquivamento - P.pdf.txtExtracted texttext/plain1https://repositorio.ufscar.br/bitstream/ufscar/14616/6/BCo%20carta%20comprovante%20autoarquivamento%20-%20P.pdf.txt68b329da9893e34099c7d8ad5cb9c940MD56THUMBNAILRenato Belli Strozi - Tese.pdf.jpgRenato Belli Strozi - Tese.pdf.jpgIM Thumbnailimage/jpeg7533https://repositorio.ufscar.br/bitstream/ufscar/14616/5/Renato%20Belli%20Strozi%20-%20Tese.pdf.jpg0864c0a910c5f1d4d71ccc5edd7cb7afMD55BCo carta comprovante autoarquivamento - P.pdf.jpgBCo carta comprovante autoarquivamento - P.pdf.jpgIM Thumbnailimage/jpeg12960https://repositorio.ufscar.br/bitstream/ufscar/14616/7/BCo%20carta%20comprovante%20autoarquivamento%20-%20P.pdf.jpge6e861429e86e08eb9977ed52be0c55dMD57ufscar/146162023-09-18 18:32:13.497oai:repositorio.ufscar.br:ufscar/14616Repositório InstitucionalPUBhttps://repositorio.ufscar.br/oai/requestopendoar:43222023-09-18T18:32:13Repositório Institucional da UFSCAR - Universidade Federal de São Carlos (UFSCAR)false |
dc.title.eng.fl_str_mv |
Design of high entropy alloys for hydrogen storage: study of the Mg-V-Al-Cr-Ni, Mg-Al-Ti-Mn-Nb and Ti-V-Nb-Cr systems |
dc.title.alternative.por.fl_str_mv |
Design de ligas de alta entropia para armazenamento de hidrogênio: estudo dos sistemas Mg-V-Al-Cr-Ni, Mg-Al-Ti-Mn-Nb e Ti-V-Nb-Cr |
title |
Design of high entropy alloys for hydrogen storage: study of the Mg-V-Al-Cr-Ni, Mg-Al-Ti-Mn-Nb and Ti-V-Nb-Cr systems |
spellingShingle |
Design of high entropy alloys for hydrogen storage: study of the Mg-V-Al-Cr-Ni, Mg-Al-Ti-Mn-Nb and Ti-V-Nb-Cr systems Strozi, Renato Belli Ligas de alta entropia Armazenagem de hidrogênio Hidretos metálicos Design de ligas Materiais armazenadores de hidrogênio High entropy alloys Hydrogen storage Metal hydrides Alloy design Hydrogen-storage materials ENGENHARIAS::ENGENHARIA DE MATERIAIS E METALURGICA::METALURGIA FISICA |
title_short |
Design of high entropy alloys for hydrogen storage: study of the Mg-V-Al-Cr-Ni, Mg-Al-Ti-Mn-Nb and Ti-V-Nb-Cr systems |
title_full |
Design of high entropy alloys for hydrogen storage: study of the Mg-V-Al-Cr-Ni, Mg-Al-Ti-Mn-Nb and Ti-V-Nb-Cr systems |
title_fullStr |
Design of high entropy alloys for hydrogen storage: study of the Mg-V-Al-Cr-Ni, Mg-Al-Ti-Mn-Nb and Ti-V-Nb-Cr systems |
title_full_unstemmed |
Design of high entropy alloys for hydrogen storage: study of the Mg-V-Al-Cr-Ni, Mg-Al-Ti-Mn-Nb and Ti-V-Nb-Cr systems |
title_sort |
Design of high entropy alloys for hydrogen storage: study of the Mg-V-Al-Cr-Ni, Mg-Al-Ti-Mn-Nb and Ti-V-Nb-Cr systems |
author |
Strozi, Renato Belli |
author_facet |
Strozi, Renato Belli |
author_role |
author |
dc.contributor.authorlattes.por.fl_str_mv |
http://lattes.cnpq.br/1446491958389890 |
dc.contributor.author.fl_str_mv |
Strozi, Renato Belli |
dc.contributor.advisor1.fl_str_mv |
Leiva, Daniel Rodrigo |
dc.contributor.advisor1Lattes.fl_str_mv |
http://lattes.cnpq.br/6576844591900987 |
dc.contributor.advisor-co1.fl_str_mv |
Zepon, Guilherme |
dc.contributor.advisor-co1Lattes.fl_str_mv |
http://lattes.cnpq.br/7924187202036614 |
dc.contributor.authorID.fl_str_mv |
eec5b345-32c2-41fb-9a66-866ddf966e0b |
contributor_str_mv |
Leiva, Daniel Rodrigo Zepon, Guilherme |
dc.subject.por.fl_str_mv |
Ligas de alta entropia Armazenagem de hidrogênio Hidretos metálicos Design de ligas Materiais armazenadores de hidrogênio |
topic |
Ligas de alta entropia Armazenagem de hidrogênio Hidretos metálicos Design de ligas Materiais armazenadores de hidrogênio High entropy alloys Hydrogen storage Metal hydrides Alloy design Hydrogen-storage materials ENGENHARIAS::ENGENHARIA DE MATERIAIS E METALURGICA::METALURGIA FISICA |
dc.subject.eng.fl_str_mv |
High entropy alloys Hydrogen storage Metal hydrides Alloy design Hydrogen-storage materials |
dc.subject.cnpq.fl_str_mv |
ENGENHARIAS::ENGENHARIA DE MATERIAIS E METALURGICA::METALURGIA FISICA |
description |
The advent of high entropy alloys (HEA) has brought new opportunities and challenges to metallurgy. Due to extensive compositional field of HEAs, the possibility of controlling properties in a composition-driven approach becomes evident. However, this vast compositional field demands enormous efforts to select promising alloys for a given application. Up to now, an accurate model to effectively designing HEAs for hydrogen storage is still lacking. Thus, this thesis is dedicated to investigating the effects of the chemical composition on the structural and hydrogen storage properties of body-centered cubic (BCC) HEAs for hydrogen storage applications. Firstly, a set of lightweight HEAs of the Mg-V-Al-Cr-Ni system was produced by high-energy ball milling (HEBM). The experimental results indicate that a single-phase solid solution was only obtained for the equiatomic composition. The investigated alloys exhibited poor hydrogen storage properties. This behavior brought to light the importance of balancing hydride- and non-hydride-forming elements to tune the alloy’s hydrogen affinity, specially considering the mean enthalpy of hydrogen solution of the alloying elements. In a second step, a semi-empirical design method was employed to screen a single-phase BCC alloy with high hydrogen affinity from the Mg-Al-Ti-Mn-Nb system. Through the calculation of four composition-dependent parameters (φ, VEC, mean enthalpy of hydrogen solution and mean mean enthalpy ), the Mg12Al11Ti33Mn11Nb33 alloy was designed. When produced by HEBM, this alloy exhibited a single-phase BCC structure and interesting hydrogen storage properties, indicating that the design approach can be successfully applied to find interesting compositional regions for a multicomponent system, decreasing the number of experiments needed to find alloys with appropriate properties for hydrogen storage. In the third part of this study, the effects of adding a non-hydride-forming element in a multicomponent system composed only of hydride-forming elements was investigated. The CALPHAD method was applied to find a suitable alloy system. The (TiVNb)100-xCrx alloy system was selected, with x = 15, 25, and 35 at.%. In this range of composition, the CALPHAD method indicates the formation of single-phase BCC during solidification for the three alloys, which was confirmed experimentally. The hydrogen storage performance was evaluated, and it was verified that increasing the Cr/(TiVNb) ratio leads to significant increase in the equilibrium plateau pressure of the (TiVNb)100-xCrx alloys, without significant loss of maximum hydrogen storage capacity. It was demonstrated that the proportion of a non-hydride forming element can be used to tune the hydrogen storage properties of the HEAs. |
publishDate |
2021 |
dc.date.accessioned.fl_str_mv |
2021-07-19T11:03:15Z |
dc.date.available.fl_str_mv |
2021-07-19T11:03:15Z |
dc.date.issued.fl_str_mv |
2021-05-21 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/doctoralThesis |
format |
doctoralThesis |
status_str |
publishedVersion |
dc.identifier.citation.fl_str_mv |
STROZI, Renato Belli. Design of high entropy alloys for hydrogen storage: study of the Mg-V-Al-Cr-Ni, Mg-Al-Ti-Mn-Nb and Ti-V-Nb-Cr systems. 2021. Tese (Doutorado em Ciência e Engenharia de Materiais) – Universidade Federal de São Carlos, São Carlos, 2021. Disponível em: https://repositorio.ufscar.br/handle/ufscar/14616. |
dc.identifier.uri.fl_str_mv |
https://repositorio.ufscar.br/handle/ufscar/14616 |
identifier_str_mv |
STROZI, Renato Belli. Design of high entropy alloys for hydrogen storage: study of the Mg-V-Al-Cr-Ni, Mg-Al-Ti-Mn-Nb and Ti-V-Nb-Cr systems. 2021. Tese (Doutorado em Ciência e Engenharia de Materiais) – Universidade Federal de São Carlos, São Carlos, 2021. Disponível em: https://repositorio.ufscar.br/handle/ufscar/14616. |
url |
https://repositorio.ufscar.br/handle/ufscar/14616 |
dc.language.iso.fl_str_mv |
eng |
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eng |
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600 600 |
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Attribution-NonCommercial-NoDerivs 3.0 Brazil http://creativecommons.org/licenses/by-nc-nd/3.0/br/ info:eu-repo/semantics/openAccess |
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Attribution-NonCommercial-NoDerivs 3.0 Brazil http://creativecommons.org/licenses/by-nc-nd/3.0/br/ |
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openAccess |
dc.publisher.none.fl_str_mv |
Universidade Federal de São Carlos Câmpus São Carlos |
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Programa de Pós-Graduação em Ciência e Engenharia de Materiais - PPGCEM |
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UFSCar |
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Universidade Federal de São Carlos Câmpus São Carlos |
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