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Title: Lattice mismatch modeling of aluminum alloys

Abstract

We present a theoretical framework to accurately predict the lattice mismatch between the fcc matrix and precipitates in the multi-component aluminum alloys as a function of temperature and composition. We use a computational thermodynamic approach to model the lattice parameters of the multi-component fcc solid solution and θ'-Al2Cu precipitate phase. Better agreement between the predicted lattice parameters of fcc aluminum in five commercial alloys (206, 319, 356, A356, and A356 + 0.5Cu) and experimental data from the synchrotron X-ray diffraction (SXD) has been obtained when simulating supersaturated rather than equilibrium solid solutions. We use the thermal expansion coefficient of thermodynamically stable θ-Al2Cu to describe temperature-dependent lattice parameters of meta-stable θ' and to show good agreement with the SXD data. Both coherent and semi-coherent interface mismatches between the fcc aluminum matrix and θ' in Al-Cu alloys are presented as a function of temperature. Our calculation results show that the concentration of solute atoms, particularly Cu, in the matrix greatly affects the lattice mismatch

Authors:
; ; ;
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1409563
Report Number(s):
BNL-114615-2017-JA¿¿¿
Journal ID: ISSN 0927-0256
DOE Contract Number:  
SC0012704
Resource Type:
Journal Article
Resource Relation:
Journal Name: Computational Materials Science; Journal Volume: 138; Journal Issue: C
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Shin, Dongwon, Roy, Shibayan, Watkins, Thomas R., and Shyam, Amit. Lattice mismatch modeling of aluminum alloys. United States: N. p., 2017. Web. doi:10.1016/j.commatsci.2017.06.021.
Shin, Dongwon, Roy, Shibayan, Watkins, Thomas R., & Shyam, Amit. Lattice mismatch modeling of aluminum alloys. United States. doi:10.1016/j.commatsci.2017.06.021.
Shin, Dongwon, Roy, Shibayan, Watkins, Thomas R., and Shyam, Amit. Sun . "Lattice mismatch modeling of aluminum alloys". United States. doi:10.1016/j.commatsci.2017.06.021.
@article{osti_1409563,
title = {Lattice mismatch modeling of aluminum alloys},
author = {Shin, Dongwon and Roy, Shibayan and Watkins, Thomas R. and Shyam, Amit},
abstractNote = {We present a theoretical framework to accurately predict the lattice mismatch between the fcc matrix and precipitates in the multi-component aluminum alloys as a function of temperature and composition. We use a computational thermodynamic approach to model the lattice parameters of the multi-component fcc solid solution and θ'-Al2Cu precipitate phase. Better agreement between the predicted lattice parameters of fcc aluminum in five commercial alloys (206, 319, 356, A356, and A356 + 0.5Cu) and experimental data from the synchrotron X-ray diffraction (SXD) has been obtained when simulating supersaturated rather than equilibrium solid solutions. We use the thermal expansion coefficient of thermodynamically stable θ-Al2Cu to describe temperature-dependent lattice parameters of meta-stable θ' and to show good agreement with the SXD data. Both coherent and semi-coherent interface mismatches between the fcc aluminum matrix and θ' in Al-Cu alloys are presented as a function of temperature. Our calculation results show that the concentration of solute atoms, particularly Cu, in the matrix greatly affects the lattice mismatch},
doi = {10.1016/j.commatsci.2017.06.021},
journal = {Computational Materials Science},
number = C,
volume = 138,
place = {United States},
year = {Sun Oct 01 00:00:00 EDT 2017},
month = {Sun Oct 01 00:00:00 EDT 2017}
}