THERMAL AND MECHANICAL-PROPERTIES OF PT-RH ALLOYS

We utilize the many-body potentials developed by Sutton and Chen withi n the context of the tight-binding approach to study the bulk properti es of metals and metal alloys in molecular dynamics (MD) simulations. In the simulations of Pt-Rh alloys we used the MD algorithms based on an extended Hamiltonian formalism from the works of Andersen, Parrinel lo and Rahman, Nose, Hoover, and Cagin. The simulator program that we use generates information about various physical properties during the run time, along with critical trajectory and stepwise information whi ch need to be analysed post production. The thermodynamical and mechan ical properties are calculated using the statistical fluctuation expre ssions over the MD.