Abstract
The LJ parameters have been optimized for AgI, which reproduced successfully the zinc blend structure of AgI. The RDF peaks are seen to be broadening and decrease in height with increasing temperature, reflecting enhanced atomic motions. The first peak value has been found to decrease from 2.325 to 2.275 angstrom, which indicates that Ag-I pair comes closer to each other and consequently the bond becomes stronger and molecular in nature. Energy temperature graph does not show any break while a break in the specific heat curve and lambda type transformation are observed. These indicate the second order transformation in AgI and hence polytypic in nature. The maximum disorderness has been observed at 410 K, which is the transformation temperature. The straight-line curve between lnD and 1/T each for Ag and I atoms confirm a well-known Arrhenius plot which also validates our present MSD data.