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Title: Computational modeling and neutron imaging to understand interface shape and solute segregation during the vertical gradient freeze growth of BaBrCl:Eu

Abstract

In this work we apply continuum models to analyze phase change, heat transfer, fluid flow, solute transport, and segregation in order to understand prior neutron imaging observations of the vertical gradient freeze growth of Eu-doped BaBrCl. The models provide a rigorous framework in which to understand the mechanisms that are responsible for the complicated evolution of interface shape and dopant distribution in the growth experiment. We explain how a transition in the solid/liquid interface shape from concave to convex is driven by changes in radial heat transfer caused by furnace design. We also provide a mechanistic explanation of how dynamic growth conditions and changes of the flow structure in the melt result in complicated segregation patterns in this system. A growth pause caused by controller lock-up is shown to result in a band of solute depletion in accordance with classical theory. However, changing flow patterns during growth result in a non-monotonic axial distribution of solute that cannot be explained by simple application of classical segregation models. We assert that the approach presented here, namely the use of rigorous models in conjunction advanced diagnostics, such as neutron imaging, provides an exciting path forward for process optimization and control, accelerating the incrementalmore » advances that have, in the past, typically relied on empiricism, experience, and intuition.« less

Authors:
 [1];  [1];  [1];  [1];  [2];  [3];  [3];  [3]; ORCiD logo [4]; ORCiD logo [4]
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  1. Univ. of Minnesota, Minneapolis, MN (United States)
  2. Univ. of California, Berkeley, CA (United States)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  4. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA). Office of Defense Nuclear Nonproliferation R&D (NA-22); USDOE
OSTI Identifier:
1605133
Alternate Identifier(s):
OSTI ID: 1775936
Report Number(s):
LA-UR-19-32682
Journal ID: ISSN 0022-0248
Grant/Contract Number:  
89233218CNA000001; NA0002514; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Crystal Growth
Additional Journal Information:
Journal Volume: 536; Journal Issue: C; Journal ID: ISSN 0022-0248
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; A1. Computer simulation; A1. Heat transfer; A1. Segregation; A1. Neutron imaging; A2. Bridgman technique; B2. Scintillator materials

Citation Formats

Derby, Jeffrey J., Zhang, Chang, Seebeck, Jan, Peterson, Jeffrey H., Tremsin, Anton S., Perrodin, Didier, Bizarri, Gregory A., Bourret, Edith D., Losko, Adrian Simon, and Vogel, Sven C. Computational modeling and neutron imaging to understand interface shape and solute segregation during the vertical gradient freeze growth of BaBrCl:Eu. United States: N. p., 2020. Web. doi:10.1016/j.jcrysgro.2020.125572.
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Derby, Jeffrey J., Zhang, Chang, Seebeck, Jan, Peterson, Jeffrey H., Tremsin, Anton S., Perrodin, Didier, Bizarri, Gregory A., Bourret, Edith D., Losko, Adrian Simon, & Vogel, Sven C. Computational modeling and neutron imaging to understand interface shape and solute segregation during the vertical gradient freeze growth of BaBrCl:Eu. United States. https://doi.org/10.1016/j.jcrysgro.2020.125572
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Derby, Jeffrey J., Zhang, Chang, Seebeck, Jan, Peterson, Jeffrey H., Tremsin, Anton S., Perrodin, Didier, Bizarri, Gregory A., Bourret, Edith D., Losko, Adrian Simon, and Vogel, Sven C. Thu . "Computational modeling and neutron imaging to understand interface shape and solute segregation during the vertical gradient freeze growth of BaBrCl:Eu". United States. https://doi.org/10.1016/j.jcrysgro.2020.125572. https://www.osti.gov/servlets/purl/1605133.
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@article{osti_1605133,
title = {Computational modeling and neutron imaging to understand interface shape and solute segregation during the vertical gradient freeze growth of BaBrCl:Eu},
author = {Derby, Jeffrey J. and Zhang, Chang and Seebeck, Jan and Peterson, Jeffrey H. and Tremsin, Anton S. and Perrodin, Didier and Bizarri, Gregory A. and Bourret, Edith D. and Losko, Adrian Simon and Vogel, Sven C.},
abstractNote = {In this work we apply continuum models to analyze phase change, heat transfer, fluid flow, solute transport, and segregation in order to understand prior neutron imaging observations of the vertical gradient freeze growth of Eu-doped BaBrCl. The models provide a rigorous framework in which to understand the mechanisms that are responsible for the complicated evolution of interface shape and dopant distribution in the growth experiment. We explain how a transition in the solid/liquid interface shape from concave to convex is driven by changes in radial heat transfer caused by furnace design. We also provide a mechanistic explanation of how dynamic growth conditions and changes of the flow structure in the melt result in complicated segregation patterns in this system. A growth pause caused by controller lock-up is shown to result in a band of solute depletion in accordance with classical theory. However, changing flow patterns during growth result in a non-monotonic axial distribution of solute that cannot be explained by simple application of classical segregation models. We assert that the approach presented here, namely the use of rigorous models in conjunction advanced diagnostics, such as neutron imaging, provides an exciting path forward for process optimization and control, accelerating the incremental advances that have, in the past, typically relied on empiricism, experience, and intuition.},
doi = {10.1016/j.jcrysgro.2020.125572},
journal = {Journal of Crystal Growth},
number = C,
volume = 536,
place = {United States},
year = {Thu Feb 27 00:00:00 EST 2020},
month = {Thu Feb 27 00:00:00 EST 2020}
}
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