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• W2608977810 abstract "The structures of liquid metals of Cu, Au and Fe have been studied at temperatures close to their melting points and a few higher temperatures by reverse Monte Carlo (RMC) method using X-ray diffraction data. In each case, the positions of 4096 atoms placed in a configuration box were altered until the experimental diffraction data of the static structure factor S(Q) was in agreement with the corresponding model static structure factor within the errors. From the simulations, useful information on the temperature dependence of the pair distribution function g(r), the structure factor, S(Q), the cosine of the bond angle distribution, bcos θ and the average coordination number, Nc, were extracted. Analysis of the results reveals that the structure of the liquids remains nearly close-packed as the density decreases. The calculated results agree quite well with the experimental S(Q) data. It is reported that there is a gradual structural change from a more close-packed to a less close-packed structure in investigated liquid metals. Hence, the study indicates that as temperature increases many atoms have a small number of neighbours (i.e. atoms move further apart), showing that they are on the surface of clusters or on ‘pathways’ between them thereby causing a decrease in the average coordination number, Ncof the central atom." @default.
• W2608977810 created "2017-05-05" @default.
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• W2608977810 date "2017-01-01" @default.
• W2608977810 modified "2023-09-22" @default.
• W2608977810 title "Temperature Dependence of the Structural Properties of Liquid Cu, Au and Fe Metals via RMC Method" @default.
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