COMPUTER-SIMULATION OF AG-IN LIQUID ALLOYS STRUCTURE AND SELF-DIFFUSION COEFFICIENT CALCULATIONS

Using pair correlation functions (PCF) for pure liquid indium and silv er and one total PCF for an Ag-In liquid alloy of equimolar compositio n and assuming that the effective partial pair potentials do not depen d on concentration: computer models of these systems were created by a n iterative procedure based on the Born-Green-Bogoljubov equation (wit hout superposition approximation) and the molecular dynamics technique . To test the possibility of applying the assumptions used computer mo dels for six further compositions were constructed by using previously calculated pair potentials. The total structure factors of these mode ls are in good agreement with the experimental ones. The partial coord ination numbers, Voronoy polyhedra and angle distributions were determ ined for all the alloys under investigation. The self-diffusion coeffi cients were also calculated and they are close to the corresponding ex perimental values. (C) 1998 Elsevier Science B.V. All rights reserved.