Speaker
Description
The study analyses the temperature-dependent behaviour of gold (Au) and lead (Pb) nanomaterials using classical Molecular Dynamics (MD) simulations in the NPT ensemble, utilizing the Sutton-Chen potential. The primary objective is to determine the effect of temperature on the structural properties, thermal stability and energy of different cluster sizes (459, 791 and 1061 atoms). The results derived from radial distribution function (RDF) plots, showed that as the temperature increased from 300 to 800 K, the RDFs peaks for both Au and Pb became shorter and broader, confirming a loss of structural order and a phase transition. The finding further supports the principle of melting point depression in nanomaterials compared to their bulk counterparts. Analysis of the total energy confirmed the greater stability of larger clusters, showing that energy decreases inversely with increasing cluster size for both Au and Pb at all tested temperatures. The total energy also exhibited a slight increase as the temperature rose across all clusters.
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