Rapid chemical and topological ordering in supercooled liquid Cu<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow /><mml:mrow><mml:mn>46</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Zr<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow /><mml:mrow><mml:mn>54</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Wessels, V.; Gangopadhyay, A. K.; Sahu, Κ. K.; Hyers, R. W.; Canepari, Silvia; Rogers, J. R.; Kramer, M. J.; Goldman, A. I.; Robinson, Douglas S.; Lee, Jae Woo; Morris, James R.; Kelton, K. F.

doi:10.1103/physrevb.83.094116

Cited by 77 publications

(17 citation statements)

References 45 publications

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“…Mendelev's EAM 51 Cheng's EAM 56 Wessels's Expt. 57 r 0 (Å) 2400 K Taking their values and the ones of other evaluations of experiments, 59-61 one finds ranges for the peak positions of (2.48-2.63), (2.74-2.84), and (2.97-3.26) Å, for the Cu-Cu, Cu-Zr, and Zr-Zr pairs, respectively. Our values fall into those ranges.…”

Section: This Workmentioning

confidence: 72%

High temperature breakdown of the Stokes-Einstein relation in a computer simulated Cu-Zr melt

Han

Schober

2016

The Journal of Chemical Physics

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Transport properties and the Stokes-Einstein (SE) relation in liquid Cu8Zr3 are studied by molecular dynamics simulation with a modified embedded atom potential. The critical temperature Tc of mode coupling theory (MCT) is derived as 930 K from the self-diffusion coefficient D and viscosity η. The SE relation breaks down around TSE = 1900 K, which is far above Tc. At temperatures below TSE, the product of D and η fluctuates around a constant value, similar to the prediction of MCT near Tc. The influence of the microscopic atomic motion on macroscopic properties is investigated by analyzing the time dependent liquid structure and the self-hole filling process. The self-holes for the two components are preferentially filled by atoms of the same component. The self-hole filling dynamics explains the different breakdown behaviors of the SE relation in Zr-rich liquid CuZr2 compared to Cu-rich Cu8Zr3. At TSE, a kink is found in the temperature dependence of both partial and total coordination numbers for the three atomic pair combinations and of the typical time of self-hole filling. This indicates a strong correlation between liquid structure, atomic dynamics, and the breakdown of SE relation. The previously suggested usefulness of the parameter d(D1/D2)/dT to predict TSE is confirmed. Additionally we propose a viscosity criterion to predict TSE in the absence of diffusion data.

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Section: This Workmentioning

confidence: 72%

High temperature breakdown of the Stokes-Einstein relation in a computer simulated Cu-Zr melt

Han

Schober

2016

The Journal of Chemical Physics

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“…The thermal expansion of the glassy alloys and melts upon heating or cooling was studied by Synchrotron X-ray radiation diffraction for Fe 40 Ni 40 P 14 B 6 [22], Pd 40 Cu 30 Ni 10 P 20 [23], Zr 55 Cu 30 Ni 5 Al 10 [24,25], various La-based [26,27], Cu-Zr alloys [28][29][30], Cu 55 Hf 25 Ti 15 Pd 5 and Cu 55 Zr 30 Ti 10 Ni 5 [31] compositions. Structural changes in the Pd 42.5 Cu 30 Ni 7.5 P 20 melt upon vitrification were studied in-situ [32] and intensification of the covalent bonding between P on one hand and Ni and Cu on the other one was observed close to the glass transition region [33] which was found to be responsible for fragility of this liquid.…”

Section: Introductionmentioning

confidence: 99%

Structural changes in liquid Fe and Fe–B alloy on cooling

Louzguine-Luzgin

Georgarakis

Tsarkov

et al. 2015

Journal of Molecular Liquids

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“…The peak is broader for intermediate liquid concentrations, reflecting contributions from all three partials. The developing shoulders on the peak suggest chemical ordering with decreasing temperature, as discussed in [13] for Cu 46 Zr 54 .…”

Section: Resultsmentioning

confidence: 93%

Estimated partial pair correlation functions in Cu–Zr liquids

Blodgett

Kelton

2015

Journal of Non-Crystalline Solids

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a b s t r a c tWhile X-ray scattering studies can provide some insight into the average topological structures of liquids, they provide limited information on chemical ordering. Combined X-ray and neutron scattering studies can address this limitation, but are often difficult, time consuming and expensive, if isotopes are used for the neutron scattering measurements. Further, it is extremely difficult to make neutron scattering studies of reactive liquids like the Zr-based alloys of interest as metallic glass formers, particularly in the supercooled state. Here, a method for obtaining some chemical information that was applied previously to Cu-Zr glasses is used to obtain estimates of the partial pair correlation functions of their liquids. X-ray scattering data from Cu-Zr liquids with a range of chemical combinations are combined with molecular dynamics study results for one composition to consistently construct the partial pair correlations. The total pair correlation functions calculated using these partials agree well with the experimental data.

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Rapid chemical and topological ordering in supercooled liquid Cu46Zr54

Abstract: Evidence for rapid ordering in a supercooled Cu 46

Cited by 77 publications

References 45 publications

High temperature breakdown of the Stokes-Einstein relation in a computer simulated Cu-Zr melt

High temperature breakdown of the Stokes-Einstein relation in a computer simulated Cu-Zr melt

Structural changes in liquid Fe and Fe–B alloy on cooling

Estimated partial pair correlation functions in Cu–Zr liquids

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