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Title: Preferential diffusion in concentrated solid solution alloys: NiFe, NiCo and NiCoCr

Abstract

In single-phase concentrated solid-solution alloys (CSAs), including high entropy alloys (HEAs), remarkable mechanical properties are exhibited, as well as extraordinary corrosion and radiation resistance compared to pure metals and dilute alloys. But, the mechanisms responsible for these properties are unknown in many cases. In this work, we employ ab initio molecular dynamics based on density functional theory to study the diffusion of interstitial atoms in Ni and Ni-based face-centered cubic CSAs including NiFe, NiCo and NiCoCr. We model the defect trajectories over >100 ps and estimate tracer diffusion coefficients, correlation factors and activation energies. Furthermore, we found that the diffusion mass transport in CSAs is not only slower than that in pure components, i.e. sluggish diffusion, but also chemically non-homogeneous. The results obtained here can be used in understanding and predicting the atomic segregation and phase separation in CSAs under irradiation conditions.

Authors:
 [1];  [1];  [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology; 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:
1354655
Alternate Identifier(s):
OSTI ID: 1357977; OSTI ID: 1420024
Grant/Contract Number:  
AC05-00OR22725; AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Volume: 128; Journal Issue: C; Journal ID: ISSN 1359-6454
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; concentrated alloys; diffusion; self-diffusion coefficient; ab initio modeling; molecular dynamics

Citation Formats

Zhao, Shijun, Osetsky, Yuri, and Zhang, Yanwen. Preferential diffusion in concentrated solid solution alloys: NiFe, NiCo and NiCoCr. United States: N. p., 2017. Web. doi:10.1016/j.actamat.2017.01.056.
Zhao, Shijun, Osetsky, Yuri, & Zhang, Yanwen. Preferential diffusion in concentrated solid solution alloys: NiFe, NiCo and NiCoCr. United States. doi:10.1016/j.actamat.2017.01.056.
Zhao, Shijun, Osetsky, Yuri, and Zhang, Yanwen. Mon . "Preferential diffusion in concentrated solid solution alloys: NiFe, NiCo and NiCoCr". United States. doi:10.1016/j.actamat.2017.01.056. https://www.osti.gov/servlets/purl/1354655.
@article{osti_1354655,
title = {Preferential diffusion in concentrated solid solution alloys: NiFe, NiCo and NiCoCr},
author = {Zhao, Shijun and Osetsky, Yuri and Zhang, Yanwen},
abstractNote = {In single-phase concentrated solid-solution alloys (CSAs), including high entropy alloys (HEAs), remarkable mechanical properties are exhibited, as well as extraordinary corrosion and radiation resistance compared to pure metals and dilute alloys. But, the mechanisms responsible for these properties are unknown in many cases. In this work, we employ ab initio molecular dynamics based on density functional theory to study the diffusion of interstitial atoms in Ni and Ni-based face-centered cubic CSAs including NiFe, NiCo and NiCoCr. We model the defect trajectories over >100 ps and estimate tracer diffusion coefficients, correlation factors and activation energies. Furthermore, we found that the diffusion mass transport in CSAs is not only slower than that in pure components, i.e. sluggish diffusion, but also chemically non-homogeneous. The results obtained here can be used in understanding and predicting the atomic segregation and phase separation in CSAs under irradiation conditions.},
doi = {10.1016/j.actamat.2017.01.056},
journal = {Acta Materialia},
number = C,
volume = 128,
place = {United States},
year = {Mon Feb 13 00:00:00 EST 2017},
month = {Mon Feb 13 00:00:00 EST 2017}
}

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Cited by: 10 works
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