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Title: Quantized Grain Boundary States Promote Nanoparticle Alignment During Imperfect Oriented Attachment

Abstract

Oriented attachment (OA) has become a well-recognized mechanism for the growth of metal, ceramic, and biomineral crystals. While many computational and experimental studies of OA have shown that particles can attach with some misorientation then rotate to remove adjoining grain boundaries, the underlying atomistic pathways for this “Imperfect OA” process remain the subject of debate. In this paper, molecular dynamics and in situ TEM were used to probe the crystallographic evolution of up to 30 gold and copper nanoparticles during aggregation. It was found that Imperfect OA occurs because (1) grain boundaries become quantized when their size is comparable to the separation between constituent dislocations and (2) kinetic barriers associated with the glide of grain boundary dislocations are small. In support of these findings, TEM experiments show the formation of a single crystal aggregate after annealing 9 initially misoriented, agglomerated particles with evidence of dislocation slip and twin formation during particle/grain alignment. These observations motivate future work on assembled nanocrystals with tailored defects and call for a revision of Read-Shockley models for grain boundary energies in nanocrystalline materials.

Authors:
ORCiD logo [1];  [1];  [1];  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1656958
Alternate Identifier(s):
OSTI ID: 1632773
Report Number(s):
LLNL-JRNL-753683
Journal ID: ISSN 1613-6810; 939854
Grant/Contract Number:  
AC52-07NA27344; LDRD 15-ERD-057; AC52‐07NA27344; LDRD 15‐ERD‐057
Resource Type:
Accepted Manuscript
Journal Name:
Small
Additional Journal Information:
Journal Volume: 16; Journal Issue: 29; Journal ID: ISSN 1613-6810
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Lange, Andrew P., Samanta, Amit, Olson, Tammy Y., and Elhadj, Selim. Quantized Grain Boundary States Promote Nanoparticle Alignment During Imperfect Oriented Attachment. United States: N. p., 2020. Web. doi:10.1002/smll.202001423.
Lange, Andrew P., Samanta, Amit, Olson, Tammy Y., & Elhadj, Selim. Quantized Grain Boundary States Promote Nanoparticle Alignment During Imperfect Oriented Attachment. United States. https://doi.org/10.1002/smll.202001423
Lange, Andrew P., Samanta, Amit, Olson, Tammy Y., and Elhadj, Selim. Tue . "Quantized Grain Boundary States Promote Nanoparticle Alignment During Imperfect Oriented Attachment". United States. https://doi.org/10.1002/smll.202001423. https://www.osti.gov/servlets/purl/1656958.
@article{osti_1656958,
title = {Quantized Grain Boundary States Promote Nanoparticle Alignment During Imperfect Oriented Attachment},
author = {Lange, Andrew P. and Samanta, Amit and Olson, Tammy Y. and Elhadj, Selim},
abstractNote = {Oriented attachment (OA) has become a well-recognized mechanism for the growth of metal, ceramic, and biomineral crystals. While many computational and experimental studies of OA have shown that particles can attach with some misorientation then rotate to remove adjoining grain boundaries, the underlying atomistic pathways for this “Imperfect OA” process remain the subject of debate. In this paper, molecular dynamics and in situ TEM were used to probe the crystallographic evolution of up to 30 gold and copper nanoparticles during aggregation. It was found that Imperfect OA occurs because (1) grain boundaries become quantized when their size is comparable to the separation between constituent dislocations and (2) kinetic barriers associated with the glide of grain boundary dislocations are small. In support of these findings, TEM experiments show the formation of a single crystal aggregate after annealing 9 initially misoriented, agglomerated particles with evidence of dislocation slip and twin formation during particle/grain alignment. These observations motivate future work on assembled nanocrystals with tailored defects and call for a revision of Read-Shockley models for grain boundary energies in nanocrystalline materials.},
doi = {10.1002/smll.202001423},
journal = {Small},
number = 29,
volume = 16,
place = {United States},
year = {Tue Jun 09 00:00:00 EDT 2020},
month = {Tue Jun 09 00:00:00 EDT 2020}
}

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