Thermodynamic and Mechanical properties of metals and Alloys
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.
- bulk modulus
- specific heat
- Gruneissen parameter
- elastic constants
Reference: T. Cagin and J. R. Ray,
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,
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,
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.