期刊
ACTA MATERIALIA
卷 141, 期 -, 页码 327-340出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2017.09.020
关键词
Al-Cu alloys; theta'-Al2Cu; Solute segregation; Interface; First-principles calculations; Density functional theory; Correlation analysis
资金
- Laboratory Directed Research and Development Program of Oak Ridge National Laboratory
- U. S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office
- Office of Science of the U.S. Department of Energy [DE-AC05-00OR22725]
A recent investigation has confirmed that solute atoms segregated to the interfaces between aluminum and theta'-Al2Cu can extend the stability of metastable theta' to higher temperatures. Herein, we present an extensive first-principles database of the segregation energies of 34 elements to the Al/theta' interface and identify key descriptors that can guide the design of higher temperature Al-Cu alloys. We find that the segregation energies are strongly correlated with the size and volume of solute atoms and their solubilities within theta'. We provide a physical/chemical basis to the experimentally observed elemental hierarchy in terms of the ability of individual elements to stabilize the Al/theta' interface. Finally, we suggest a new microalloying strategy that offers opportunities to further increase the critical temperature limit of Al-Cu alloys. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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