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Title: Stacking fault energies of face-centered cubic concentrated solid solution alloys

Abstract

We report the stacking fault energy (SFE) for a series of face-centered cubic (fcc) equiatomic concentrated solid solution alloys (CSAs) derived as subsystems from the NiCoFeCrMn and NiCoFeCrPd high entropy alloys based on ab initio calculations. At low temperatures, these CSAs display very low even negative SFEs, indicating that hexagonal close-pack ( hcp) is more energy favorable than fcc structure. The temperature dependence of SFE for some CSAs is studied. With increasing temperature, a hcp-to- fcc transition is revealed for those CSAs with negative SFEs, which can be attributed to the role of intrinsic vibrational entropy. The analysis of the vibrational modes suggests that the vibrational entropy arises from the high frequency states in the hcp structure that originate from local vibrational mode. Furthermore, our results underscore the importance of vibrational entropy in determining the temperature dependence of SFE for CSAs.

Authors:
ORCiD logo [1];  [1];  [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 Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1366415
Alternate Identifier(s):
OSTI ID: 1550321
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Volume: 134; Journal Issue: C; Journal ID: ISSN 1359-6454
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; stacking fault energy; first-principles calculations; high entropy alloy; vibrational entropy; concentrated solid solution alloys

Citation Formats

Zhao, Shijun, Stocks, G. Malcolm, and Zhang, Yanwen. Stacking fault energies of face-centered cubic concentrated solid solution alloys. United States: N. p., 2017. Web. doi:10.1016/j.actamat.2017.05.001.
Zhao, Shijun, Stocks, G. Malcolm, & Zhang, Yanwen. Stacking fault energies of face-centered cubic concentrated solid solution alloys. United States. doi:10.1016/j.actamat.2017.05.001.
Zhao, Shijun, Stocks, G. Malcolm, and Zhang, Yanwen. Thu . "Stacking fault energies of face-centered cubic concentrated solid solution alloys". United States. doi:10.1016/j.actamat.2017.05.001. https://www.osti.gov/servlets/purl/1366415.
@article{osti_1366415,
title = {Stacking fault energies of face-centered cubic concentrated solid solution alloys},
author = {Zhao, Shijun and Stocks, G. Malcolm and Zhang, Yanwen},
abstractNote = {We report the stacking fault energy (SFE) for a series of face-centered cubic (fcc) equiatomic concentrated solid solution alloys (CSAs) derived as subsystems from the NiCoFeCrMn and NiCoFeCrPd high entropy alloys based on ab initio calculations. At low temperatures, these CSAs display very low even negative SFEs, indicating that hexagonal close-pack (hcp) is more energy favorable than fcc structure. The temperature dependence of SFE for some CSAs is studied. With increasing temperature, a hcp-to-fcc transition is revealed for those CSAs with negative SFEs, which can be attributed to the role of intrinsic vibrational entropy. The analysis of the vibrational modes suggests that the vibrational entropy arises from the high frequency states in the hcp structure that originate from local vibrational mode. Furthermore, our results underscore the importance of vibrational entropy in determining the temperature dependence of SFE for CSAs.},
doi = {10.1016/j.actamat.2017.05.001},
journal = {Acta Materialia},
number = C,
volume = 134,
place = {United States},
year = {2017},
month = {6}
}

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Cited by: 22 works
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