Thermodynamic and Mechanical properties of metals and Alloys


Recent Work

Recent focus in Metals is the development of many body potentials and their use in describing physical properties of bimetalic alloys and ordered compounds.Here we use analytical form due to Sutton and coworkers to represent the interactions between ions.


Using appropriate statistical fluctuation expressions are computed at different temperatures from molecular dynamics simulations. In this work, a first principles interaction potential obtained from second order perturbation theory with a local pseudopotential (due to D.L. Price and coworkers) is used.

Reference: T. Cagin and J. R. Ray, Phys. Rev. B 37, 699 (1988).


Same quantities and third order elastic constants and Murnaghan equation of state is computed for fcc metal Nickel using Milstein parameters for a Morse potential.

Reference: T. Cagin and B. M. Pettitt, Phys. Rev. B 39 , 12484 (1989).

The third order elastic constants fluctutation expression at a constant volume were first presented and applied to a LJ solid, Argon, in T. Cagin and J. R. Ray, Phys. Rev. B 38, 7940 (1988). Higher order compliance/elastic constant fluctuation expressions from strain fluctuations were first derived by J. R. Ray in J. Appl. Phys. 53, 6441 (1982).


Y. Kimura, K. A. Mansour, G. Dereli, M. Uludogan, M. Tomak, H. Li, Y. Qi, W. A. Goddard, J. R. Ray, A. Rahman, R. Taylor, W. H. Graben, B. M. Pettitt.