Ordering phase relationships in ternary iron aluminides

One of the key issues in the development of iron aluminides is the thermodynamic modeling of alloying effects on the long-range and short-range order states of the underlying bcc phase, needed for the proper description of their effects upon phase equilibria and physical properties of multicomponent...

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Autores: Eleno, Luiz T.F., Errico, Leonardo Antonio, Gonzales Ormeño, Pablo G., Petrilli, Helena M., Schön, Cláudio G.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2014
País:Argentina
Institución:Consejo Nacional de Investigaciones Científicas y Técnicas
Repositorio:CONICET Digital (CONICET)
Idioma:inglés
OAI Identifier:oai:ri.conicet.gov.ar:11336/99900
Acceso en línea:http://hdl.handle.net/11336/99900
Access Level:acceso abierto
Palabra clave:ANTIPHASE BOUNDARY ENERGIES
CLUSTER VARIATION METHOD
DIFFUSION
FIRST PRINCIPLES CALCULATION
IRON ALUMINIDES
ORDER-DISORDER EQUILIBRIA
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
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spelling Ordering phase relationships in ternary iron aluminidesEleno, Luiz T.F.Errico, Leonardo AntonioGonzales Ormeño, Pablo G.Petrilli, Helena M.Schön, Cláudio G.ANTIPHASE BOUNDARY ENERGIESCLUSTER VARIATION METHODDIFFUSIONFIRST PRINCIPLES CALCULATIONIRON ALUMINIDESORDER-DISORDER EQUILIBRIAhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1One of the key issues in the development of iron aluminides is the thermodynamic modeling of alloying effects on the long-range and short-range order states of the underlying bcc phase, needed for the proper description of their effects upon phase equilibria and physical properties of multicomponent alloys. The present work describes results obtained by the present research group in the development of a thermodynamic database using the cluster variation method (CVM) in the irregular tetrahedron approximation, combined with ab initio results obtained from FP-LAPW electronic structure calculation in the GGA approximation, as embodied in the WIEN2k package. The ordering phase equilibria in isothermal sections of systems Fe-Al-Mo, Fe-Al-Nb and Fe-Al-Ti are compared. These equilibria, particularly in the technologically important iron-rich corner, are characterized by radically different behaviors, ranging from very large solubility of Ti in the L21/D03 and B2 phases, to a very small solubility of Mo. The behavior of Nb is somewhat intermediate between these two extremes, and shows a limited solubility in the B2 phase, which is, however, found in metastable equilibrium with a L21 phase. It can be shown that these different behaviors can be understood as a consequence of the different metastable equilibria in the binary Fe-Mo, Fe-Nb and Fe-Ti systems. The results are discussed in reference with experimental data on the stable and metastable ordering equilibria in these systems and are illustrated by their impact of aluminide physical properties, like diffusion and APB energies, with its implications for plastic deformation.Fil: Eleno, Luiz T.F.. Universidade de Sao Paulo; BrasilFil: Errico, Leonardo Antonio. Universidad Nacional del Noroeste de la Provincia de Buenos Aires; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Gonzales Ormeño, Pablo G.. Universidad Nacional Tecnológica del Cono Sur; PerúFil: Petrilli, Helena M.. Universidade de Sao Paulo; BrasilFil: Schön, Cláudio G.. Universidade de Sao Paulo; BrasilPergamon-Elsevier Science Ltd2014-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/99900Eleno, Luiz T.F.; Errico, Leonardo Antonio; Gonzales Ormeño, Pablo G.; Petrilli, Helena M.; Schön, Cláudio G.; Ordering phase relationships in ternary iron aluminides; Pergamon-Elsevier Science Ltd; Calphad-Computer Coupling of Phase Diagrams and Thermochemistry; 44; 3-2014; 70-800364-5916CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0364591613000679info:eu-repo/semantics/altIdentifier/doi/10.1016/j.calphad.2013.06.009info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2024-05-08T13:42:43Zoai:ri.conicet.gov.ar:11336/99900instacron: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:34982024-05-08 13:42:43.883CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Ordering phase relationships in ternary iron aluminides
title Ordering phase relationships in ternary iron aluminides
spellingShingle Ordering phase relationships in ternary iron aluminides
Eleno, Luiz T.F.
ANTIPHASE BOUNDARY ENERGIES
CLUSTER VARIATION METHOD
DIFFUSION
FIRST PRINCIPLES CALCULATION
IRON ALUMINIDES
ORDER-DISORDER EQUILIBRIA
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
title_short Ordering phase relationships in ternary iron aluminides
title_full Ordering phase relationships in ternary iron aluminides
title_fullStr Ordering phase relationships in ternary iron aluminides
title_full_unstemmed Ordering phase relationships in ternary iron aluminides
title_sort Ordering phase relationships in ternary iron aluminides
dc.creator.none.fl_str_mv Eleno, Luiz T.F.
Errico, Leonardo Antonio
Gonzales Ormeño, Pablo G.
Petrilli, Helena M.
Schön, Cláudio G.
author Eleno, Luiz T.F.
author_facet Eleno, Luiz T.F.
Errico, Leonardo Antonio
Gonzales Ormeño, Pablo G.
Petrilli, Helena M.
Schön, Cláudio G.
author_role author
author2 Errico, Leonardo Antonio
Gonzales Ormeño, Pablo G.
Petrilli, Helena M.
Schön, Cláudio G.
author2_role author
author
author
author
dc.subject.none.fl_str_mv ANTIPHASE BOUNDARY ENERGIES
CLUSTER VARIATION METHOD
DIFFUSION
FIRST PRINCIPLES CALCULATION
IRON ALUMINIDES
ORDER-DISORDER EQUILIBRIA
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
topic ANTIPHASE BOUNDARY ENERGIES
CLUSTER VARIATION METHOD
DIFFUSION
FIRST PRINCIPLES CALCULATION
IRON ALUMINIDES
ORDER-DISORDER EQUILIBRIA
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
description One of the key issues in the development of iron aluminides is the thermodynamic modeling of alloying effects on the long-range and short-range order states of the underlying bcc phase, needed for the proper description of their effects upon phase equilibria and physical properties of multicomponent alloys. The present work describes results obtained by the present research group in the development of a thermodynamic database using the cluster variation method (CVM) in the irregular tetrahedron approximation, combined with ab initio results obtained from FP-LAPW electronic structure calculation in the GGA approximation, as embodied in the WIEN2k package. The ordering phase equilibria in isothermal sections of systems Fe-Al-Mo, Fe-Al-Nb and Fe-Al-Ti are compared. These equilibria, particularly in the technologically important iron-rich corner, are characterized by radically different behaviors, ranging from very large solubility of Ti in the L21/D03 and B2 phases, to a very small solubility of Mo. The behavior of Nb is somewhat intermediate between these two extremes, and shows a limited solubility in the B2 phase, which is, however, found in metastable equilibrium with a L21 phase. It can be shown that these different behaviors can be understood as a consequence of the different metastable equilibria in the binary Fe-Mo, Fe-Nb and Fe-Ti systems. The results are discussed in reference with experimental data on the stable and metastable ordering equilibria in these systems and are illustrated by their impact of aluminide physical properties, like diffusion and APB energies, with its implications for plastic deformation.
publishDate 2014
dc.date.none.fl_str_mv 2014-03
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/11336/99900
Eleno, Luiz T.F.; Errico, Leonardo Antonio; Gonzales Ormeño, Pablo G.; Petrilli, Helena M.; Schön, Cláudio G.; Ordering phase relationships in ternary iron aluminides; Pergamon-Elsevier Science Ltd; Calphad-Computer Coupling of Phase Diagrams and Thermochemistry; 44; 3-2014; 70-80
0364-5916
CONICET Digital
CONICET
url http://hdl.handle.net/11336/99900
identifier_str_mv Eleno, Luiz T.F.; Errico, Leonardo Antonio; Gonzales Ormeño, Pablo G.; Petrilli, Helena M.; Schön, Cláudio G.; Ordering phase relationships in ternary iron aluminides; Pergamon-Elsevier Science Ltd; Calphad-Computer Coupling of Phase Diagrams and Thermochemistry; 44; 3-2014; 70-80
0364-5916
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.sciencedirect.com/science/article/abs/pii/S0364591613000679
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.calphad.2013.06.009
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
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 15,811543

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