Development of suitable interatomic potentials for simulation of liquid and amorphous Cu-Zr alloys

Journal Article · Mon May 18 04:00:00 EDT 2009 · Philos. Mag.

DOI:https://doi.org/10.1080/14786430902832773· OSTI ID:1005618

Mendelev, M I; Kramer, M J; Ott, R T; Sordelet, D J; Yagodin, D; Popel, P

We present a new semi-empirical potential suitable for molecular dynamics simulations of liquid and amorphous Cu-Zr alloys. To provide input data for developing the potential, new experimental measurements of the structure factors for amorphous Cu{sub 64.5}5Zr{sub 35.5} alloy were performed. In this work, we propose a new method to include diffraction data in the potential development procedure, which also includes fitting to first-principles and liquid density and enthalpy of mixing data. To refine the new potential, we used first-principles and liquid enthalpy of mixing data published earlier combined with the densities of liquid Cu{sub 64.5}Zr{sub 35.5} measured over a range of temperatures. We show that the potential predicts a liquid-to-glass transition temperature that agrees reasonably well with experimental data. Finally, we compare the new potential with two previously developed semi-empirical potentials for Cu-Zr alloys and examine their comparative and contrasting descriptions of structure and properties for Cu{sub 64.5}Zr{sub 35.5} liquids and glasses.

• Research Organization: Argonne National Laboratory (ANL)
• Sponsoring Organization: USDOE
• OSTI ID: 1005618
• Journal Information: Philos. Mag., Journal Name: Philos. Mag. Journal Issue: (11) ; 04, 2009 Vol. 89; ISSN 1478-6435
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

36 MATERIALS SCIENCE
ALLOYS
AMORPHOUS STATE
COPPER ALLOYS
DENSITY
DIFFRACTION
DIFFRACTION METHODS
DYNAMICS
ENTHALPY
INTERATOMIC FORCES
LIQUIDS
MIXING
MOLECULAR DYNAMICS METHOD
POTENTIALS
SIMULATION
STRUCTURE FACTORS
TEMPERATURE RANGE
TRANSITION TEMPERATURE
ZIRCONIUM ALLOYS