Preferential diffusion in concentrated solid solution alloys: NiFe, NiCo and NiCoCr
Abstract
Single-phase concentrated solid solution alloys, including high entropy alloys, exhibit remarkable mechanical properties as well as extraordinary corrosion and radiation resistance compared to pure metals and dilute alloys. However, 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 concentrated alloys including NiFe, NiCo and NiCoCr. We model the defect trajectories over 100 ps and estimate the tracer diffusion coefficients, correlation factors and activation energies. We find that the diffusion mass transport in concentrated alloys 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 to understand and predict atomic segregation and phase separation in concentrated solid solution alloys under irradiation.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology
- 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 Laboratory (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)
- OSTI Identifier:
- 1354655
- Alternate Identifier(s):
- OSTI ID: 1357977; OSTI ID: 1420024
- Grant/Contract Number:
- AC05-00OR22725; AC02-05CH11231
- Resource Type:
- 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. https://doi.org/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. https://doi.org/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 = {Single-phase concentrated solid solution alloys, including high entropy alloys, exhibit remarkable mechanical properties as well as extraordinary corrosion and radiation resistance compared to pure metals and dilute alloys. However, 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 concentrated alloys including NiFe, NiCo and NiCoCr. We model the defect trajectories over 100 ps and estimate the tracer diffusion coefficients, correlation factors and activation energies. We find that the diffusion mass transport in concentrated alloys 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 to understand and predict atomic segregation and phase separation in concentrated solid solution alloys under irradiation.},
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}
}
Web of Science
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