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Title: Theoretical calculation of the melting curve of Cu-Zr binary alloys

Journal Article · · Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
 [1];  [1];  [1];  [2]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Chemistry
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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.

Research Organization:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC02-07CH11358; W-7405-ENG-82
OSTI ID:
1226913
Alternate ID(s):
OSTI ID: 1180821
Report Number(s):
IS-J-8553; PLEEE8
Journal Information:
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics, Vol. 90, Issue 5; ISSN 1539-3755
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 15 works
Citation information provided by
Web of Science

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Cited By (2)

Theoretical prediction of crystallization kinetics of a supercooled Lennard-Jones fluid journal May 2018
Minimising oxygen contamination through a liquid copper-aided group IV metal production process journal November 2018

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