期刊
JOURNAL OF CHEMICAL PHYSICS
卷 137, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4737381
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资金
- National Science Foundation [DMR-0856199]
- NASA [NNX07AK27G, NNX09AJ19H, NNX10AU19G]
- U.S. Department of Energy (DOE), Basic Energy Sciences, Office of Science [DEAC02-06CH11357]
- JHU by the National Science Foundation [DMR-0904188]
- Scientific User Facilities Division, Office of Basic Energy Sciences, DOE
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [0904188, 0856199] Funding Source: National Science Foundation
- NASA [116867, NNX09AJ19H] Funding Source: Federal RePORTER
Atomic structures were obtained in equilibrium and supercooled eutectic Zr75.5Pd24.5 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 degrees C above the equilibrium liquidus temperature to 263 degrees 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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4737381]
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