Subgrain boundary energy in Ih ice: A molecular dynamics study using mW and Tip4p/ice potentials

Autores
Druetta, Esteban; Fernandez, Julian Roberto; Aguirre Varela, Guillermo Gabriel; Di Prinzio, Carlos Leonardo
Año de publicación
2026
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, molecular dynamics simulations were used to calculate the energies of subgrain boundaries in ice Ih bicrystals. Based on the wurtzite structure, a series of symmetric tilt-type bicrystals with a rotation axis of <01-10> were constructed for misorientations less than 20°. The subgrain boundaries were formed as an arrangement of edge dislocations, taking into account the glide set of basal slip planes to achieve the lowest energy initial configuration. The LAMMPS code was used for the simulations, testing the mW and Tip4p/Ice potentials. The energies were calculated at a temperature of 5 K , taking into account their exponential dependence on the distance perpendicular to the subgrain boundary. The resulting energies fit the Read-Shockley model for the two potentials analyzed, and both their values and those of the elastic constants derived from them agree with those obtained in previous research.
Fil: Druetta, Esteban. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba; Argentina
Fil: Fernandez, Julian Roberto. Comision Nacional de Energia Atomica. Gerencia D/area de Energia Nuclear. Gerencia Materiales.; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Aguirre Varela, Guillermo Gabriel. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Di Prinzio, Carlos Leonardo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Materia
ICE IH
LOW ANGLE GRAIN BOUNDARIES
READ-SHOCKLEY
COMPUTER SIMULATION
Nivel de accesibilidad
acceso embargado
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/289856
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/289856
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Subgrain boundary energy in Ih ice: A molecular dynamics study using mW and Tip4p/ice potentialsDruetta, EstebanFernandez, Julian RobertoAguirre Varela, Guillermo GabrielDi Prinzio, Carlos LeonardoICE IHLOW ANGLE GRAIN BOUNDARIESREAD-SHOCKLEYCOMPUTER SIMULATIONhttps://purl.org/becyt/ford/1.5https://purl.org/becyt/ford/1In this work, molecular dynamics simulations were used to calculate the energies of subgrain boundaries in ice Ih bicrystals. Based on the wurtzite structure, a series of symmetric tilt-type bicrystals with a rotation axis of <01-10> were constructed for misorientations less than 20°. The subgrain boundaries were formed as an arrangement of edge dislocations, taking into account the glide set of basal slip planes to achieve the lowest energy initial configuration. The LAMMPS code was used for the simulations, testing the mW and Tip4p/Ice potentials. The energies were calculated at a temperature of 5 K , taking into account their exponential dependence on the distance perpendicular to the subgrain boundary. The resulting energies fit the Read-Shockley model for the two potentials analyzed, and both their values and those of the elastic constants derived from them agree with those obtained in previous research.Fil: Druetta, Esteban. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba; ArgentinaFil: Fernandez, Julian Roberto. Comision Nacional de Energia Atomica. Gerencia D/area de Energia Nuclear. Gerencia Materiales.; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Aguirre Varela, Guillermo Gabriel. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; ArgentinaFil: Di Prinzio, Carlos Leonardo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; ArgentinaAmerican Institute of Physics2026-03info:eu-repo/date/embargoEnd/2026-09-22info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/289856Druetta, Esteban; Fernandez, Julian Roberto; Aguirre Varela, Guillermo Gabriel; Di Prinzio, Carlos Leonardo; Subgrain boundary energy in Ih ice: A molecular dynamics study using mW and Tip4p/ice potentials; American Institute of Physics; Journal of Chemical Physics; 164; 11; 3-2026; 1-110021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.aip.org/jcp/article/164/11/114702/3383631/Subgrain-boundary-energy-in-Ih-ice-A-molecularinfo:eu-repo/semantics/altIdentifier/doi/10.1063/5.0317624info:eu-repo/semantics/embargoedAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-08-25T14:31:07Zoai:ri.conicet.gov.ar:11336/289856instacron: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:34982026-08-25 14:31:07.568CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Subgrain boundary energy in Ih ice: A molecular dynamics study using mW and Tip4p/ice potentials
title Subgrain boundary energy in Ih ice: A molecular dynamics study using mW and Tip4p/ice potentials
spellingShingle Subgrain boundary energy in Ih ice: A molecular dynamics study using mW and Tip4p/ice potentials
Druetta, Esteban
ICE IH
LOW ANGLE GRAIN BOUNDARIES
READ-SHOCKLEY
COMPUTER SIMULATION
title_short Subgrain boundary energy in Ih ice: A molecular dynamics study using mW and Tip4p/ice potentials
title_full Subgrain boundary energy in Ih ice: A molecular dynamics study using mW and Tip4p/ice potentials
title_fullStr Subgrain boundary energy in Ih ice: A molecular dynamics study using mW and Tip4p/ice potentials
title_full_unstemmed Subgrain boundary energy in Ih ice: A molecular dynamics study using mW and Tip4p/ice potentials
title_sort Subgrain boundary energy in Ih ice: A molecular dynamics study using mW and Tip4p/ice potentials
dc.creator.none.fl_str_mv Druetta, Esteban
Fernandez, Julian Roberto
Aguirre Varela, Guillermo Gabriel
Di Prinzio, Carlos Leonardo
author Druetta, Esteban
author_facet Druetta, Esteban
Fernandez, Julian Roberto
Aguirre Varela, Guillermo Gabriel
Di Prinzio, Carlos Leonardo
author_role author
author2 Fernandez, Julian Roberto
Aguirre Varela, Guillermo Gabriel
Di Prinzio, Carlos Leonardo
author2_role author
author
author
dc.subject.none.fl_str_mv ICE IH
LOW ANGLE GRAIN BOUNDARIES
READ-SHOCKLEY
COMPUTER SIMULATION
topic ICE IH
LOW ANGLE GRAIN BOUNDARIES
READ-SHOCKLEY
COMPUTER SIMULATION
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.5
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work, molecular dynamics simulations were used to calculate the energies of subgrain boundaries in ice Ih bicrystals. Based on the wurtzite structure, a series of symmetric tilt-type bicrystals with a rotation axis of <01-10> were constructed for misorientations less than 20°. The subgrain boundaries were formed as an arrangement of edge dislocations, taking into account the glide set of basal slip planes to achieve the lowest energy initial configuration. The LAMMPS code was used for the simulations, testing the mW and Tip4p/Ice potentials. The energies were calculated at a temperature of 5 K , taking into account their exponential dependence on the distance perpendicular to the subgrain boundary. The resulting energies fit the Read-Shockley model for the two potentials analyzed, and both their values and those of the elastic constants derived from them agree with those obtained in previous research.
Fil: Druetta, Esteban. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba; Argentina
Fil: Fernandez, Julian Roberto. Comision Nacional de Energia Atomica. Gerencia D/area de Energia Nuclear. Gerencia Materiales.; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Aguirre Varela, Guillermo Gabriel. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Di Prinzio, Carlos Leonardo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
description In this work, molecular dynamics simulations were used to calculate the energies of subgrain boundaries in ice Ih bicrystals. Based on the wurtzite structure, a series of symmetric tilt-type bicrystals with a rotation axis of <01-10> were constructed for misorientations less than 20°. The subgrain boundaries were formed as an arrangement of edge dislocations, taking into account the glide set of basal slip planes to achieve the lowest energy initial configuration. The LAMMPS code was used for the simulations, testing the mW and Tip4p/Ice potentials. The energies were calculated at a temperature of 5 K , taking into account their exponential dependence on the distance perpendicular to the subgrain boundary. The resulting energies fit the Read-Shockley model for the two potentials analyzed, and both their values and those of the elastic constants derived from them agree with those obtained in previous research.
publishDate 2026
dc.date.none.fl_str_mv 2026-03
info:eu-repo/date/embargoEnd/2026-09-22
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/11336/289856
Druetta, Esteban; Fernandez, Julian Roberto; Aguirre Varela, Guillermo Gabriel; Di Prinzio, Carlos Leonardo; Subgrain boundary energy in Ih ice: A molecular dynamics study using mW and Tip4p/ice potentials; American Institute of Physics; Journal of Chemical Physics; 164; 11; 3-2026; 1-11
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/289856
identifier_str_mv Druetta, Esteban; Fernandez, Julian Roberto; Aguirre Varela, Guillermo Gabriel; Di Prinzio, Carlos Leonardo; Subgrain boundary energy in Ih ice: A molecular dynamics study using mW and Tip4p/ice potentials; American Institute of Physics; Journal of Chemical Physics; 164; 11; 3-2026; 1-11
0021-9606
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://pubs.aip.org/jcp/article/164/11/114702/3383631/Subgrain-boundary-energy-in-Ih-ice-A-molecular
info:eu-repo/semantics/altIdentifier/doi/10.1063/5.0317624
dc.rights.none.fl_str_mv info:eu-repo/semantics/embargoedAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv embargoedAccess
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 American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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 13.265058

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