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

Gao, Yipeng; Zhang, Yongfeng; Schwen, Daniel; Jiang, Chao; Sun, Cheng; Gan, Jian; Bai, Xian -Ming

doi:10.1038/s41598-018-24754-9

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

Journal Article · 26 April 2018 · Scientific Reports

DOI: https://doi.org/10.1038/s41598-018-24754-9 · OSTI ID:1469357

^[1];

^[1]; Bai, Xian -Ming ^[2]

Idaho National Lab. (INL), Idaho Falls, ID (United States)
Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)

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.

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Research Organization:: Idaho National Laboratory (INL), Idaho Falls, ID (United States)

Sponsoring Organization:: USDOE Office of Nuclear Energy (NE)

Grant/Contract Number:: AC07-05ID14517

OSTI ID:: 1469357

Report Number(s):: INL/JOU--17-42554-Rev000; PII: 24754

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Journal Issue: 1 Vol. 8; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Irradiation-Dependent Helium Gas Bubble Superlattice in Tungsten Sprouster, D. J.; Sun, C.; Zhang, Y. Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-39053-0	journal	February 2019
Formation window of gas bubble superlattice in molybdenum under ion implantation Sun, Cheng; Sprouster, David J.; Zhang, Yongfeng Physical Review Materials, Vol. 3, Issue 10 https://doi.org/10.1103/physrevmaterials.3.103607	journal	October 2019
Symmetry breaking during defect self-organization under irradiation Zhang, Yongfeng; Gao, Yipeng; Sun, Cheng Materials Theory, Vol. 4, Issue 1 https://doi.org/10.1186/s41313-020-00021-1	journal	May 2020

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