Local atomic structure in equilibrium and supercooled liquid Zr[subscript 75.5]Pd[subscript 24.5]
- WU
Atomic structures were obtained in equilibrium and supercooled eutectic Zr{sub 75.5}Pd{sub 24.5} liquids by in situ high-energy synchrotron diffraction measurements using the beamline electrostatic levitation (BESL) technique, which provides a high-vacuum, containerless, environment. Reverse Monte Carlo fits to the x-ray static structure factors, constrained using partial pair correlation functions obtained from ab initio molecular dynamics simulations, indicate the presence of medium-range order (MRO) in the form of a strong tendency for Pd-Pd (solute-solute) avoidance. This order persists over the entire temperature range studied, from 170 C above the equilibrium liquidus temperature to 263 C below it. Further, a quantitative analysis of the atomic structures obtained indicates a modest degree of icosahedral-like local order around Pd atoms, with the clusters showing an increased tendency for face-sharing to form more extended structures with decreasing temperature.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
- Sponsoring Organization:
- NSFNASA
- OSTI ID:
- 1047319
- Journal Information:
- J. Chem. Phys., Vol. 137, Issue (4) ; 07, 2012; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- ENGLISH
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