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

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. Furthermore, it may also be generalized for situations beyond irradiation, such as spontaneous phase separation with reaction.
Authors:
ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [1] ;  [2]
  1. Idaho National Lab. (INL), Idaho Falls, ID (United States)
  2. Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
Publication Date:
Report Number(s):
INL/JOU-17-42554-Rev000
Journal ID: ISSN 2045-2322; PII: 24754
Grant/Contract Number:
AC07-05ID14517
Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 8; Journal Issue: 1; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Research Org:
Idaho National Lab. (INL), Idaho Falls, ID (United States)
Sponsoring Org:
USDOE Office of Nuclear Energy (NE)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; void superlattice; phase separation; irradiation; self-organization
OSTI Identifier:
1469357

Gao, Yipeng, Zhang, Yongfeng, Schwen, Daniel, Jiang, Chao, Sun, Cheng, Gan, Jian, and Bai, Xian -Ming. Theoretical prediction and atomic kinetic Monte Carlo simulations of void superlattice self-organization under irradiation. United States: N. p., Web. doi:10.1038/s41598-018-24754-9.
Gao, Yipeng, Zhang, Yongfeng, Schwen, Daniel, Jiang, Chao, Sun, Cheng, Gan, Jian, & Bai, Xian -Ming. Theoretical prediction and atomic kinetic Monte Carlo simulations of void superlattice self-organization under irradiation. United States. doi:10.1038/s41598-018-24754-9.
Gao, Yipeng, Zhang, Yongfeng, Schwen, Daniel, Jiang, Chao, Sun, Cheng, Gan, Jian, and Bai, Xian -Ming. 2018. "Theoretical prediction and atomic kinetic Monte Carlo simulations of void superlattice self-organization under irradiation". United States. doi:10.1038/s41598-018-24754-9. https://www.osti.gov/servlets/purl/1469357.
@article{osti_1469357,
title = {Theoretical prediction and atomic kinetic Monte Carlo simulations of void superlattice self-organization under irradiation},
author = {Gao, Yipeng and Zhang, Yongfeng and Schwen, Daniel and Jiang, Chao and Sun, Cheng and Gan, Jian and Bai, Xian -Ming},
abstractNote = {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. Furthermore, it may also be generalized for situations beyond irradiation, such as spontaneous phase separation with reaction.},
doi = {10.1038/s41598-018-24754-9},
journal = {Scientific Reports},
number = 1,
volume = 8,
place = {United States},
year = {2018},
month = {4}
}

Works referenced in this record:

Structural diversity in binary nanoparticle superlattices
journal, January 2006
  • Shevchenko, Elena V.; Talapin, Dmitri V.; Kotov, Nicholas A.
  • Nature, Vol. 439, Issue 7072, p. 55-59
  • DOI: 10.1038/nature04414