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Title: Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys

Abstract

Recently developed concentrated solid solution alloys (CSAs) are shown to have improved irradiation performance that strongly depends on the number of alloying elements, alloying species and their concentrations. In contrast to conventional dilute alloys, CSAs are comprised of multiple principal elements randomly situated in a simple crystalline lattice. As a result, the intrinsic disorder has a profound influence on the energy dissipation pathways and defect evolution when these CSAs are subjected to ion irradiation. Extraordinary irradiation resistance, including suppression of void formation by two orders magnitude at an elevated temperature, has been achieved with increasing compositional complexity in CSAs. Yet, the intrinsic disorder poses great challenges to theoretical modelling at the electronic and atomic level. Based on recent computer simulation results from a novel set of Ni-based face-centered cubic CSAs, we demonstrate in this review that how the disorder can be tackled in theoretical modeling and what is the impact of disorder on the defect dynamics. Finally, the unique challenges of describing the energy dissipation and defect evolution in CSAs are discussed.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE)
Sponsoring Org.:
USDOE
OSTI Identifier:
1407806
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
JOM. Journal of the Minerals, Metals & Materials Society
Additional Journal Information:
Journal Volume: 69; Journal Issue: 11; Journal ID: ISSN 1047-4838
Publisher:
Springer
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Zhao, Shijun, Weber, William J., and Zhang, Yanwen. Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys. United States: N. p., 2017. Web. doi:10.1007/s11837-017-2461-0.
Zhao, Shijun, Weber, William J., & Zhang, Yanwen. Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys. United States. doi:10.1007/s11837-017-2461-0.
Zhao, Shijun, Weber, William J., and Zhang, Yanwen. Thu . "Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys". United States. doi:10.1007/s11837-017-2461-0.
@article{osti_1407806,
title = {Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys},
author = {Zhao, Shijun and Weber, William J. and Zhang, Yanwen},
abstractNote = {Recently developed concentrated solid solution alloys (CSAs) are shown to have improved irradiation performance that strongly depends on the number of alloying elements, alloying species and their concentrations. In contrast to conventional dilute alloys, CSAs are comprised of multiple principal elements randomly situated in a simple crystalline lattice. As a result, the intrinsic disorder has a profound influence on the energy dissipation pathways and defect evolution when these CSAs are subjected to ion irradiation. Extraordinary irradiation resistance, including suppression of void formation by two orders magnitude at an elevated temperature, has been achieved with increasing compositional complexity in CSAs. Yet, the intrinsic disorder poses great challenges to theoretical modelling at the electronic and atomic level. Based on recent computer simulation results from a novel set of Ni-based face-centered cubic CSAs, we demonstrate in this review that how the disorder can be tackled in theoretical modeling and what is the impact of disorder on the defect dynamics. Finally, the unique challenges of describing the energy dissipation and defect evolution in CSAs are discussed.},
doi = {10.1007/s11837-017-2461-0},
journal = {JOM. Journal of the Minerals, Metals & Materials Society},
issn = {1047-4838},
number = 11,
volume = 69,
place = {United States},
year = {2017},
month = {7}
}

Works referenced in this record:

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

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Special quasirandom structures
journal, July 1990