Stability of vacancy-type defect clusters in Ni based on first-principles and molecular dynamics simulations
Abstract
Using first-principles calculations based on density-functional theory, the energetics of different vacancy-type defects, including voids, stacking fault tetrahedra (SFT) and vacancy loops, in Ni are investigated. It is found that voids are more stable than SFT at 0 K, which is also the case after taking into account the volumetric strains. By carrying out ab initio molecular dynamics simulations at temperatures up to 1000 K, direct transformations from vacancy loops and voids into SFT are observed. Our results suggest the importance of temperature effects in determining thermodynamic stability of vacancy clusters in face-centered cubic metals.
- Authors:
-
[1];
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- 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)
- OSTI Identifier:
- 1399916
- Alternate Identifier(s):
- OSTI ID: 1549383
- Grant/Contract Number:
- AC05-00OR22725; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Scripta Materialia
- Additional Journal Information:
- Journal Volume: 145; Journal ID: ISSN 1359-6462
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Zhao, Shijun, Zhang, Yanwen, and Weber, William J. Stability of vacancy-type defect clusters in Ni based on first-principles and molecular dynamics simulations. United States: N. p., 2017.
Web. doi:10.1016/j.scriptamat.2017.10.003.
Zhao, Shijun, Zhang, Yanwen, & Weber, William J. Stability of vacancy-type defect clusters in Ni based on first-principles and molecular dynamics simulations. United States. https://doi.org/10.1016/j.scriptamat.2017.10.003
Zhao, Shijun, Zhang, Yanwen, and Weber, William J. Tue .
"Stability of vacancy-type defect clusters in Ni based on first-principles and molecular dynamics simulations". United States. https://doi.org/10.1016/j.scriptamat.2017.10.003. https://www.osti.gov/servlets/purl/1399916.
@article{osti_1399916,
title = {Stability of vacancy-type defect clusters in Ni based on first-principles and molecular dynamics simulations},
author = {Zhao, Shijun and Zhang, Yanwen and Weber, William J.},
abstractNote = {Using first-principles calculations based on density-functional theory, the energetics of different vacancy-type defects, including voids, stacking fault tetrahedra (SFT) and vacancy loops, in Ni are investigated. It is found that voids are more stable than SFT at 0 K, which is also the case after taking into account the volumetric strains. By carrying out ab initio molecular dynamics simulations at temperatures up to 1000 K, direct transformations from vacancy loops and voids into SFT are observed. Our results suggest the importance of temperature effects in determining thermodynamic stability of vacancy clusters in face-centered cubic metals.},
doi = {10.1016/j.scriptamat.2017.10.003},
journal = {Scripta Materialia},
number = ,
volume = 145,
place = {United States},
year = {Tue Oct 17 00:00:00 EDT 2017},
month = {Tue Oct 17 00:00:00 EDT 2017}
}
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