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Title: Scaling laws and stability of nano-sized defect clusters in niobium via atomistic simulations and statistical analysis

Abstract

The predictions of scaling laws for the structure and properties of defect clusters are generally limited to small defect clusters in their ground-state configurations. We investigated the size and geometrical configuration dependence of nano-sized defect clusters in niobium (Nb) using molecular dynamics. We studied the structure and stability of large clusters of size up to fifty defects for vacancies and one hundred defects for interstitials, as well as the role of helium and metastable configurations on the stability of these clusters. We compared three different interatomic potentials in order to determine the relative stability of these clusters as a function of their size and geometrical configurations. Additionally, we conducted a statistical analysis to predict the formation and binding energies of interstitial clusters as a function of both their size and configuration. We find that the size dependence of vacancy and interstitial clusters can be approximated by functional forms that account for bulk and surface effects as well as some considerations of elastic interactions. We also find that helium and metastable configurations can make vacancy and interstitial clusters thermally stable depending on the configuration. Our parameterized functional forms for the formation and binding energies are valid for a very broad rangemore » of defect sizes and configurations making it possible to be used directly in a coarse-grained modeling strategy such as Monte Carlo, cluster dynamics or dislocation dynamics which look at defect accumulation and evolution in microstructures.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
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  1. Georgia Inst. of Technology, Atlanta, GA (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1559512
Report Number(s):
SAND2019-9373J
Journal ID: ISSN 0022-2461; 678359
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Materials Science
Additional Journal Information:
Journal Volume: 54; Journal Issue: 22; Journal ID: ISSN 0022-2461
Publisher:
Springer
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Vizoso, Daniel, Deo, Chaitanya, and Dingreville, Rémi. Scaling laws and stability of nano-sized defect clusters in niobium via atomistic simulations and statistical analysis. United States: N. p., 2019. Web. doi:10.1007/s10853-019-03885-y.
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Vizoso, Daniel, Deo, Chaitanya, & Dingreville, Rémi. Scaling laws and stability of nano-sized defect clusters in niobium via atomistic simulations and statistical analysis. United States. https://doi.org/10.1007/s10853-019-03885-y
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Vizoso, Daniel, Deo, Chaitanya, and Dingreville, Rémi. Mon . "Scaling laws and stability of nano-sized defect clusters in niobium via atomistic simulations and statistical analysis". United States. https://doi.org/10.1007/s10853-019-03885-y. https://www.osti.gov/servlets/purl/1559512.
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@article{osti_1559512,
title = {Scaling laws and stability of nano-sized defect clusters in niobium via atomistic simulations and statistical analysis},
author = {Vizoso, Daniel and Deo, Chaitanya and Dingreville, Rémi},
abstractNote = {The predictions of scaling laws for the structure and properties of defect clusters are generally limited to small defect clusters in their ground-state configurations. We investigated the size and geometrical configuration dependence of nano-sized defect clusters in niobium (Nb) using molecular dynamics. We studied the structure and stability of large clusters of size up to fifty defects for vacancies and one hundred defects for interstitials, as well as the role of helium and metastable configurations on the stability of these clusters. We compared three different interatomic potentials in order to determine the relative stability of these clusters as a function of their size and geometrical configurations. Additionally, we conducted a statistical analysis to predict the formation and binding energies of interstitial clusters as a function of both their size and configuration. We find that the size dependence of vacancy and interstitial clusters can be approximated by functional forms that account for bulk and surface effects as well as some considerations of elastic interactions. We also find that helium and metastable configurations can make vacancy and interstitial clusters thermally stable depending on the configuration. Our parameterized functional forms for the formation and binding energies are valid for a very broad range of defect sizes and configurations making it possible to be used directly in a coarse-grained modeling strategy such as Monte Carlo, cluster dynamics or dislocation dynamics which look at defect accumulation and evolution in microstructures.},
doi = {10.1007/s10853-019-03885-y},
journal = {Journal of Materials Science},
number = 22,
volume = 54,
place = {United States},
year = {2019},
month = {8}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1007/s10853-019-03885-y
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Figures / Tables:

Fig. 1 Fig. 1: Survey of (a) formation (Ef ) and (b) binding (Eb) energies for small vacancy clusters. (c) Survey of formation energies of self-interstitial atoms in different configurations. References are marked in parenthesis, with hollow symbols denoting MD simulation results, and solid symbols denoting DFT simulation results.
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    Figures / Tables found in this record:

    Fig. 1 (p. 4)figure
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