Theoretical prediction and atomic kinetic Monte Carlo simulations of void superlattice self-organization under irradiation

dc.contributor.authorGao, Yipengen
dc.contributor.authorZhang, Yongfengen
dc.contributor.authorSchwen, Danielen
dc.contributor.authorJiang, Chaoen
dc.contributor.authorSun, Chengen
dc.contributor.authorGan, Jianen
dc.contributor.authorBai, Xianmingen
dc.contributor.departmentMaterials Science and Engineering (MSE)en
dc.date.accessioned2018-12-13T19:40:51Zen
dc.date.available2018-12-13T19:40:51Zen
dc.date.issued2018-04-26en
dc.description.abstractNano-structured superlattices may have novel physical properties and irradiation is a powerful mean to drive their self-organization. However, the formation mechanism of superlattice under irradiation is still open for debate. Here we use atomic kinetic Monte Carlo simulations in conjunction with a theoretical analysis to understand and predict the self-organization of nano-void superlattices under irradiation, which have been observed in various types of materials for more than 40 years but yet to be well understood. The superlattice is found to be a result of spontaneous precipitation of voids from the matrix, a process similar to phase separation in regular solid solution, with the symmetry dictated by anisotropic materials properties such as one-dimensional interstitial atom diffusion. This discovery challenges the widely accepted empirical rule of the coherency between the superlattice and host matrix crystal lattice. The atomic scale perspective has enabled a new theoretical analysis to successfully predict the superlattice parameters, which are in good agreement with independent experiments. The theory developed in this work can provide guidelines for designing target experiments to tailor desired microstructure under irradiation. It may also be generalized for situations beyond irradiation, such as spontaneous phase separation with reaction.en
dc.description.notesThis work was fully sponsored by the U.S. Department of Energy, Office of Science, Basic Energy & Science (BES), Materials Sciences and Engineering Division under FWP #C000-14-003 at Idaho National Laboratory operated by Battelle Energy Alliance (BEA) under DOE-NE Idaho Operations Office Contract DE-AC07-05ID14517. XMB acknowledges the Faculty Joint Appointment Program at Idaho National Laboratory.en
dc.description.sponsorshipU.S. Department of Energy, Office of Science, Basic Energy & Science (BES), Materials Sciences and Engineering Division under FWP at Idaho National Laboratory [C000-14-003, DE-AC07-05ID14517]en
dc.format.extent12 pagesen
dc.format.mimetypeapplication/pdfen
dc.identifier.doihttps://doi.org/10.1038/s41598-018-24754-9en
dc.identifier.issn2045-2322en
dc.identifier.other6629en
dc.identifier.pmid29700395en
dc.identifier.urihttp://hdl.handle.net/10919/86378en
dc.identifier.volume8en
dc.language.isoen_USen
dc.publisherSpringer Natureen
dc.rightsCreative Commons Attribution 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.subjectlattice formationen
dc.subjectspinodal decompositionen
dc.subjectinterstitial diffusionen
dc.subjectmetalsen
dc.subjectmechanismen
dc.subjectmolybdenumen
dc.subjectdynamicsen
dc.subjectsolidsen
dc.subjectenergyen
dc.titleTheoretical prediction and atomic kinetic Monte Carlo simulations of void superlattice self-organization under irradiationen
dc.title.serialScientific Reportsen
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten

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