Simple model for the structure and thermodynamics of liquid alloys with strong chemical interactions. II. Chemical order and packing constraints

Na–Pb liquid alloy structure at low lead concentrations: Neutron-diffraction studies

“…It should be emphasized that the absence of S(Q) prepeak for the Na-Pb alloy with the lead concentration of 7.9 at.% is in a certain contradiction with the results of the model calculation [6] and the MD simulation, where some indications of the prepeak are observed. It should be assumed that the models used in these calculations are not quite adequate.…”

“…14 in Ref. [6]). The similar result was obtained in the neutron-diffraction studies of Pb-K liquid alloys [19]: the S(Q) prepeak disappears at the potassium concentration lower than 10 at.%.…”

“…Liquid alloys of sodium and IVb elements (Sn, Pb) represent the subject of numerous macroscopic and microscopic studies performed by different methods [1] including neutron-diffraction [2][3][4][5] with distinct models [3,6], molecular-dynamics (MD) simulation [7][8][9] and the reverse Monte-Carlo method [10]. The interest in these systems arises from their structural micro-non-homogeneity related to a possible cluster formation.…”

Molecular Dynamics Simulation of the Clustering of Minor Lead Additives in Liquid Sodium

“…It is known [9,10] that the mixture of sodium and lead relates to strongly interacting systems with covalent bonds that are illustrated by a long homologous series of compounds, Na n Pb m , where n and m are integers. They influence the structural and thermodynamic properties of the binary alloy [1-7, 11, 12].…”

“…In that case, the cluster model of solid spheres [2,11] is the most realistic for considering the Na-Pb alloy in the whole range of composition. Moreover, the structural factor S(q) of Na 0.8 Pb 0.2 alloy calculated on the solid sphere model of Takeda et al [11] or Hafner et al [9] agrees with the [11] and the calculated ones on Hafner's model (line in red) at 698 K [9] and Takeda's model (line in blue) at 703 K [11]. experimental data [11] obtained by scattering cold neutrons in samples of this alloy at 703 K (see Figure 2).…”