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• W1987331836 abstract "Density functional calculations have been performed to investigate some features of the phase diagrams of alloys of Pb with the alkali metals. Alkali-rich intermetallic compounds occur for Pb with Li and Na, but not with heavier alkalis. But, although for the Li-Pb and Na-Pb systems compounds form near the octet stoichiometry there are no exact 4:1 stoichiometric compounds. Calculations for free clusters already provide some qualitative insight into these questions. In addition we have performed simulations of the assembling of solid compounds using free clusters as building blocks. There is substantial rearrangement during the assembling process as the clusters coalesce to form the solid, but the trends in the A-Pb alloys as A varies down the alkali group seem to be closely related to such characteristic properties of the clusters as the highest occupied molecular orbital and lowest unoccupied molecular orbital gap, and alkali atomic size effects. The striking absence of octet stoichiometric compounds in the Li-Pb and Na-Pb systems is accounted for as a result of competition between compounds with slightly different compositions. The enhanced stability of the nonstoichiometric compounds can be understood in terms of preferential filling of bonding orbitals leading to enhanced ionic binding." @default.
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• W1987331836 date "2002-10-29" @default.
• W1987331836 modified "2023-10-17" @default.
• W1987331836 title "Octet composition in alkali-Pb solid alloys" @default.
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• W1987331836 doi "https://doi.org/10.1103/physrevb.66.165427" @default.
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