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

Abstract Nano-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 conjunctio...

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Autores principales:	Yipeng Gao, Yongfeng Zhang, Daniel Schwen, Chao Jiang, Cheng Sun, Jian Gan, Xian-Ming Bai
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/3c0f9c7b78b54041a4a28110287cafee
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spelling	oai:doaj.org-article:3c0f9c7b78b54041a4a28110287cafee2021-12-02T15:07:56ZTheoretical prediction and atomic kinetic Monte Carlo simulations of void superlattice self-organization under irradiation10.1038/s41598-018-24754-92045-2322https://doaj.org/article/3c0f9c7b78b54041a4a28110287cafee2018-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-018-24754-9https://doaj.org/toc/2045-2322Abstract Nano-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.Yipeng GaoYongfeng ZhangDaniel SchwenChao JiangCheng SunJian GanXian-Ming BaiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-12 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Yipeng Gao Yongfeng Zhang Daniel Schwen Chao Jiang Cheng Sun Jian Gan Xian-Ming Bai Theoretical prediction and atomic kinetic Monte Carlo simulations of void superlattice self-organization under irradiation
description	Abstract Nano-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.
format	article
author	Yipeng Gao Yongfeng Zhang Daniel Schwen Chao Jiang Cheng Sun Jian Gan Xian-Ming Bai
author_facet	Yipeng Gao Yongfeng Zhang Daniel Schwen Chao Jiang Cheng Sun Jian Gan Xian-Ming Bai
author_sort	Yipeng Gao
title	Theoretical prediction and atomic kinetic Monte Carlo simulations of void superlattice self-organization under irradiation
title_short	Theoretical prediction and atomic kinetic Monte Carlo simulations of void superlattice self-organization under irradiation
title_full	Theoretical prediction and atomic kinetic Monte Carlo simulations of void superlattice self-organization under irradiation
title_fullStr	Theoretical prediction and atomic kinetic Monte Carlo simulations of void superlattice self-organization under irradiation
title_full_unstemmed	Theoretical prediction and atomic kinetic Monte Carlo simulations of void superlattice self-organization under irradiation
title_sort	theoretical prediction and atomic kinetic monte carlo simulations of void superlattice self-organization under irradiation
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/3c0f9c7b78b54041a4a28110287cafee
work_keys_str_mv	AT yipenggao theoreticalpredictionandatomickineticmontecarlosimulationsofvoidsuperlatticeselforganizationunderirradiation AT yongfengzhang theoreticalpredictionandatomickineticmontecarlosimulationsofvoidsuperlatticeselforganizationunderirradiation AT danielschwen theoreticalpredictionandatomickineticmontecarlosimulationsofvoidsuperlatticeselforganizationunderirradiation AT chaojiang theoreticalpredictionandatomickineticmontecarlosimulationsofvoidsuperlatticeselforganizationunderirradiation AT chengsun theoreticalpredictionandatomickineticmontecarlosimulationsofvoidsuperlatticeselforganizationunderirradiation AT jiangan theoreticalpredictionandatomickineticmontecarlosimulationsofvoidsuperlatticeselforganizationunderirradiation AT xianmingbai theoreticalpredictionandatomickineticmontecarlosimulationsofvoidsuperlatticeselforganizationunderirradiation
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Theoretical prediction and atomic kinetic Monte Carlo simulations of void superlattice self-organization under irradiation

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