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Title: Diffusion of point defects in ordered and disordered Ni–Fe alloys

Abstract

We present how the ordered and disordered arrangement of elements can affect the transport properties of point defects in Ni–Fe metallic alloys using atomistic simulations. With molecular dynamics (MD) based on both first-principles calculations and empirical potentials, we show that defect diffusion slows down in the ordered Ni–Fe phases due to the decrease of effective coordination number for nearest-neighbor defect jumps. Thus, the disorder-order transition influences defect migration by changing the local atomic environment. We further elucidate that the defect diffusion in ordered and disordered phases is a result of the interplay between preferential defect diffusion and defect stability that relate to the defect energetics. These results indicate that defect evolution may be significantly delayed by embedding certain ordered structures into bulk disordered alloys, which are important to the understanding of the role of disorder in metallic alloys and provide insights on materials engineering by tuning the disorder/order level.

Authors:
ORCiD logo [1];  [2];  [3]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division; Univ. of Hong Kong (China). Dept. of Mechanical Engineering
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1564115
Alternate Identifier(s):
OSTI ID: 1543366
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Alloys and Compounds
Additional Journal Information:
Journal Volume: 805; Journal Issue: C; Journal ID: ISSN 0925-8388
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Zhao, Shijun, Osetsky, Yuri, and Zhang, Yanwen. Diffusion of point defects in ordered and disordered Ni–Fe alloys. United States: N. p., 2019. Web. doi:10.1016/j.jallcom.2019.07.142.
Zhao, Shijun, Osetsky, Yuri, & Zhang, Yanwen. Diffusion of point defects in ordered and disordered Ni–Fe alloys. United States. doi:10.1016/j.jallcom.2019.07.142.
Zhao, Shijun, Osetsky, Yuri, and Zhang, Yanwen. Tue . "Diffusion of point defects in ordered and disordered Ni–Fe alloys". United States. doi:10.1016/j.jallcom.2019.07.142.
@article{osti_1564115,
title = {Diffusion of point defects in ordered and disordered Ni–Fe alloys},
author = {Zhao, Shijun and Osetsky, Yuri and Zhang, Yanwen},
abstractNote = {We present how the ordered and disordered arrangement of elements can affect the transport properties of point defects in Ni–Fe metallic alloys using atomistic simulations. With molecular dynamics (MD) based on both first-principles calculations and empirical potentials, we show that defect diffusion slows down in the ordered Ni–Fe phases due to the decrease of effective coordination number for nearest-neighbor defect jumps. Thus, the disorder-order transition influences defect migration by changing the local atomic environment. We further elucidate that the defect diffusion in ordered and disordered phases is a result of the interplay between preferential defect diffusion and defect stability that relate to the defect energetics. These results indicate that defect evolution may be significantly delayed by embedding certain ordered structures into bulk disordered alloys, which are important to the understanding of the role of disorder in metallic alloys and provide insights on materials engineering by tuning the disorder/order level.},
doi = {10.1016/j.jallcom.2019.07.142},
journal = {Journal of Alloys and Compounds},
number = C,
volume = 805,
place = {United States},
year = {2019},
month = {10}
}

Journal Article:
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This content will become publicly available on October 15, 2020
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