Theoretical calculation of the melting curve of Cu-Zr binary alloys
Abstract
Helmholtz free energies of the dominant binary crystalline solids found in the Cu-Zr system at high temperatures close to the melting curve are calculated. This theoretical approach combines fundamental measure density functional theory (applied to the hard-sphere reference system) and a perturbative approach to include the attractive interactions. The studied crystalline solids are Cu(fcc), Cu51Zr14(β), CuZr(B2), CuZr2(C11b), Zr(hcp), and Zr(bcc). The calculated Helmholtz free energies of crystalline solids are in good agreement with results from molecular-dynamics (MD) simulations. Using the same perturbation approach, the liquid phase free energies are calculated as a function of composition and temperature, from which the melting curve of the entire composition range of this system can be obtained. Phase diagrams are determined in this way for two leading embedded atom method potentials, and the results are compared with experimental data. Furthermore, theoretical melting temperatures are compared both with experimental values and with values obtained directly from MD simulations at several compositions.
- Authors:
-
- Ames Lab. and Iowa State Univ., Ames, IA (United States)
- Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Chemistry
- Publication Date:
- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1226913
- Alternate Identifier(s):
- OSTI ID: 1180821
- Report Number(s):
- IS-J-8553
Journal ID: ISSN 1539-3755; PLEEE8
- Grant/Contract Number:
- AC02-07CH11358; W-7405-ENG-82
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
- Additional Journal Information:
- Journal Volume: 90; Journal Issue: 5; Journal ID: ISSN 1539-3755
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Gunawardana, K. G.S.H., Wilson, S. R., Mendelev, M. I., and Song, Xueyu. Theoretical calculation of the melting curve of Cu-Zr binary alloys. United States: N. p., 2014.
Web. doi:10.1103/PhysRevE.90.052403.
Gunawardana, K. G.S.H., Wilson, S. R., Mendelev, M. I., & Song, Xueyu. Theoretical calculation of the melting curve of Cu-Zr binary alloys. United States. https://doi.org/10.1103/PhysRevE.90.052403
Gunawardana, K. G.S.H., Wilson, S. R., Mendelev, M. I., and Song, Xueyu. Fri .
"Theoretical calculation of the melting curve of Cu-Zr binary alloys". United States. https://doi.org/10.1103/PhysRevE.90.052403. https://www.osti.gov/servlets/purl/1226913.
@article{osti_1226913,
title = {Theoretical calculation of the melting curve of Cu-Zr binary alloys},
author = {Gunawardana, K. G.S.H. and Wilson, S. R. and Mendelev, M. I. and Song, Xueyu},
abstractNote = {Helmholtz free energies of the dominant binary crystalline solids found in the Cu-Zr system at high temperatures close to the melting curve are calculated. This theoretical approach combines fundamental measure density functional theory (applied to the hard-sphere reference system) and a perturbative approach to include the attractive interactions. The studied crystalline solids are Cu(fcc), Cu51Zr14(β), CuZr(B2), CuZr2(C11b), Zr(hcp), and Zr(bcc). The calculated Helmholtz free energies of crystalline solids are in good agreement with results from molecular-dynamics (MD) simulations. Using the same perturbation approach, the liquid phase free energies are calculated as a function of composition and temperature, from which the melting curve of the entire composition range of this system can be obtained. Phase diagrams are determined in this way for two leading embedded atom method potentials, and the results are compared with experimental data. Furthermore, theoretical melting temperatures are compared both with experimental values and with values obtained directly from MD simulations at several compositions.},
doi = {10.1103/PhysRevE.90.052403},
journal = {Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics},
number = 5,
volume = 90,
place = {United States},
year = {Fri Nov 14 00:00:00 EST 2014},
month = {Fri Nov 14 00:00:00 EST 2014}
}
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