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Structural ordering in alloys: A combined molecular dynamics and solid state NMR study
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Image of FIG. 1.
FIG. 1.

Pair radial distribution function curves for the Pb-F pairs of several solid solutions. Inset: melting temperatures of different compositions and relative height of the second peaks.

Image of FIG. 2.
FIG. 2.

Volume variation during heating of crystalline (curve A), heating rate , and cooling processes of the melt, from , at different rates: (curve B) and (curve C).

Image of FIG. 3.
FIG. 3.

Pair radial distribution function and coordination number function for , obtained at , after cooling from the melt at rates of [crystallized systems, (a) and (b)] and [vitrified systems, (c) and (d)]. (a) and (c): solid lines, Pb-Pb pair; dotted lines, Cd-Cd pair. (b) and (d): solid lines, Pb-F pair; dotted lines, Cd-F pair.

Image of FIG. 4.
FIG. 4.

Snapshots of the simulation cell, axis, during cooling processes of the system with at (a) and (b) . Solid circles represent Pb atoms; open circles represent Cd atoms. Fluorine atoms were removed for easier visualization.

Image of FIG. 5.
FIG. 5.

Comparison of the population distributions predicted from the MD simulations, using the random substitution model of the ISS (black bars) and the crystalline phase obtained from slow CM (white bars).

Image of FIG. 6.
FIG. 6.

Overview of the MAS-NMR spectra obtained on alloys. Proposed site assignments are indicated by vertical dotted lines.

Image of FIG. 7.
FIG. 7.

MAS-NMR lineshapes and peak deconvolutions into Gauss–Lorentz functions of solid solutions. Blue curves show experimental data, while red curves show the simulations. Also included under the curves are the individual lineshape components for the simulated curves. (a) , (b) , (c) , (d) , (e) , and (f) .


Generic image for table
Table I.

chemical shifts and experimental compositions extracted from MAS-NMR data in solid solutions.

Generic image for table
Table II.

Quantitative site populations predicted from statistical distribution and the experimental values determined by MAS-NMR.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structural ordering in CdxPb1−xF2 alloys: A combined molecular dynamics and solid state NMR study