Testing thermal gradient driving force for grain boundary migration using molecular dynamics simulations
Abstract
Strong thermal gradients in low-thermal-conductivity ceramics may drive extended defects, such as grain boundaries and voids, to migrate in preferential directions. In this work, molecular dynamics simulations are conducted to study thermal-gradient-driven grain boundary migration and to verify a previously proposed thermal gradient driving force equation, using uranium dioxide as a model system. It is discovered that a thermal gradient drives grain boundaries to migrate up the gradient, and the migration velocity increases under a constant gradient owing to the increase in mobility with temperature. Different grain boundaries migrate at very different rates owing to their different intrinsic mobilities. The extracted mobilities from the thermal-gradient-driven simulations are compared with those calculated from two other well-established methods, and good agreement between the three different methods is found, demonstrating that the theoretical equation of the thermal gradient driving force is valid, although a correction of one input parameter should be made. The discrepancy in the grain boundary mobilities between modeling and experiments is also reported on.
- Authors:
-
- Idaho National Lab. (INL), Idaho Falls, ID (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Materials Science of Nuclear Fuel (CMSNF)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Nuclear Energy (NE)
- OSTI Identifier:
- 1369989
- Alternate Identifier(s):
- OSTI ID: 1259922
- Grant/Contract Number:
- AC07-05ID14517
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Acta Materialia
- Additional Journal Information:
- Journal Volume: 85; Journal Issue: C; Related Information: CMSNF partners with Idaho National Laboratory (lead); Colorado School of Mines; University of Florida; Oak Ridge National Laboratory; Purdue University; University of Wisconsin at Madison; Journal ID: ISSN 1359-6454
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Grain boundary migration; Thermal gradient driving force; Molecular dynamics; Oxides
Citation Formats
Bai, Xian-Ming, Zhang, Yongfeng, and Tonks, Michael R. Testing thermal gradient driving force for grain boundary migration using molecular dynamics simulations. United States: N. p., 2014.
Web. doi:10.1016/j.actamat.2014.11.019.
Bai, Xian-Ming, Zhang, Yongfeng, & Tonks, Michael R. Testing thermal gradient driving force for grain boundary migration using molecular dynamics simulations. United States. https://doi.org/10.1016/j.actamat.2014.11.019
Bai, Xian-Ming, Zhang, Yongfeng, and Tonks, Michael R. Fri .
"Testing thermal gradient driving force for grain boundary migration using molecular dynamics simulations". United States. https://doi.org/10.1016/j.actamat.2014.11.019. https://www.osti.gov/servlets/purl/1369989.
@article{osti_1369989,
title = {Testing thermal gradient driving force for grain boundary migration using molecular dynamics simulations},
author = {Bai, Xian-Ming and Zhang, Yongfeng and Tonks, Michael R.},
abstractNote = {Strong thermal gradients in low-thermal-conductivity ceramics may drive extended defects, such as grain boundaries and voids, to migrate in preferential directions. In this work, molecular dynamics simulations are conducted to study thermal-gradient-driven grain boundary migration and to verify a previously proposed thermal gradient driving force equation, using uranium dioxide as a model system. It is discovered that a thermal gradient drives grain boundaries to migrate up the gradient, and the migration velocity increases under a constant gradient owing to the increase in mobility with temperature. Different grain boundaries migrate at very different rates owing to their different intrinsic mobilities. The extracted mobilities from the thermal-gradient-driven simulations are compared with those calculated from two other well-established methods, and good agreement between the three different methods is found, demonstrating that the theoretical equation of the thermal gradient driving force is valid, although a correction of one input parameter should be made. The discrepancy in the grain boundary mobilities between modeling and experiments is also reported on.},
doi = {10.1016/j.actamat.2014.11.019},
journal = {Acta Materialia},
number = C,
volume = 85,
place = {United States},
year = {Fri Dec 12 00:00:00 EST 2014},
month = {Fri Dec 12 00:00:00 EST 2014}
}
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Works referencing / citing this record:
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