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Structure of liquid potassium–antimony alloys: neutron scattering experiments and ab initio molecular dynamics calculations

Structure of liquid potassium–antimony alloys: neutron scattering experiments and ab initio molecular dynamics calculations,10.1016/S0022-3093(99)0023

Structure of liquid potassium–antimony alloys: neutron scattering experiments and ab initio molecular dynamics calculations  
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Neutron scattering measurements have been performed on liquid potassium–antimony alloys at xSb=0.15, 0.25, 0.4 and 0.5 in the temperature range 820<T(K)<1100 depending on the composition. These compositions are chosen according to the specific features of the phase diagram. The total structure factors are determined and they exhibit a well-defined prepeak at q=1.15Å−1 for all the alloys except the K-rich one. The pair correlation functions are then obtained. The experimental results show a tendency for segregation at xSb=0.15. Ab initio density-functional molecular dynamics (MD) studies have been performed for the liquid alloys with xSb=0.25 and 0.5 and for the crystalline intermetallic compounds K3Sb, K5Sb4 and KSb. Theory and experiment agree on the existence of a salt-like order at the octet composition, changing continuously to a polyanionic order with chain-like Sb-clusters at equiatomic compositions.
Journal: Journal of Non-crystalline Solids - J NON-CRYST SOLIDS , vol. 250, pp. 253-257, 1999
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