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Title: 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:
ORCiD logo [1];  [2];  [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:
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. doi: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. doi: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 = {2017},
month = {10}
}

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