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dc.contributor.author
Lasave, Jorge Augusto
dc.contributor.author
Koval, Sergio Fabian
dc.contributor.author
Laio, A.
dc.contributor.author
Tosatti, E.
dc.date.available
2023-01-03T11:51:33Z
dc.date.issued
2021-01
dc.identifier.citation
Lasave, Jorge Augusto; Koval, Sergio Fabian; Laio, A.; Tosatti, E.; Proton strings and rings in atypical nucleation of ferroelectricity in ice; National Academy of Sciences; Proceedings of the National Academy of Sciences of The United States of America; 118; 1; 1-2021; 1-11
dc.identifier.issn
0027-8424
dc.identifier.uri
http://hdl.handle.net/11336/183075
dc.description.abstract
Ordinary ice has a proton-disordered phase which is kinetically metastable, unable to reach, spontaneously, the ferroelectric (FE) ground state at low temperature where a residual Pauling entropy persists. Upon light doping with KOH at low temperature, the transition to FE ice takes place, but its microscopic mechanism still needs clarification. We introduce a lattice model based on dipolar interactions plus a competing, frustrating term that enforces the ice rule (IR). In the absence of IR-breaking defects, standard Monte Carlo (MC) simulation leaves this ice model stuck in a state of disordered proton ring configurations with the correct Pauling entropy. A replica exchange accelerated MC sampling strategy succeeds, without open path moves, interfaces, or off-lattice configurations, in equilibrating this defect-free ice, reaching its lowtemperature FE order through a well-defined first-order phase transition. When proton vacancies mimicking the KOH impurities are planted into the IR-conserving lattice, they enable standard MC simulation to work, revealing the kinetics of evolution of ice from proton disorder to partial FE order below the transition temperature. Replacing ordinary nucleation, each impurity opens up a proton ring generating a linear string, an actual FE hydrogen bond wire that expands with time. Reminiscent of those described for spin ice, these impurity-induced strings are proposed to exist in doped water ice too, where IRs are even stronger. The emerging mechanism yields a dependence of the long-time FE order fraction upon dopant concentration, and upon quenching temperature, that compares favorably with that known in real-life KOH doped ice.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
National Academy of Sciences
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
FERROELECTRICITY
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ICE
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NUCLEATION
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PROTON STRINGS AND RINGS
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REPLICA EXCHANGE MONTE CARLO
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Física de los Materiales Condensados
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Proton strings and rings in atypical nucleation of ferroelectricity in ice
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2022-09-21T14:28:28Z
dc.journal.volume
118
dc.journal.number
1
dc.journal.pagination
1-11
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington DC
dc.description.fil
Fil: Lasave, Jorge Augusto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina. The Abdus Salam; Italia. The Abdus Salam. International Centre for Theoretical Physics; Italia
dc.description.fil
Fil: Koval, Sergio Fabian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
dc.description.fil
Fil: Laio, A.. The Abdus Salam. International Centre for Theoretical Physics; Italia. The Abdus Salam; Italia. Centre National de la Recherche Scientifique; Francia. Scuola Internazionale Superiore Di Studi Avanzati (sissa);
dc.description.fil
Fil: Tosatti, E.. The Abdus Salam. International Centre for Theoretical Physics; Italia. Scuola Internazionale Superiore Di Studi Avanzati (sissa); . The Abdus Salam; Italia. Centre National de la Recherche Scientifique; Francia
dc.journal.title
Proceedings of the National Academy of Sciences of The United States of America
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1073/pnas.2018837118
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://arxiv.org/abs/2012.14977v1
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info:eu-repo/semantics/altIdentifier/url/https://www.pnas.org/doi/full/10.1073/pnas.2018837118
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