Accurate interatomic potentials for Ni, Al and Ni/sub 3/Al
To obtain meaningful results from atomistic simulations of materials, the interatomic potentials must be capable of reproducing the thermodynamic properties of the system of interest. Pairwise potentials have known deficiencies that make them unsuitable for quantitative investigations of defective regions such as crack tips and free surfaces. Daw and Baskes (Phys. Rev. B 29, 6443 (1984)) have shown that including a local ''volume'' term for each atom gives the necessary many-body character without the severe computational dependence of explicit n-body potential terms. Using a similar approach, we have fit an interatomic potential to the Ni/sub 3/Al alloy system. This potential can treat diatomic Ni/sub 2/, diatomic Al/sub 2/, fcc Ni, fcc Al and L1/sub 2/ Ni/sub 3/Al on an equal footing. Details of the fitting procedure are presented, along with the calculation of some properties not included in the fit.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 6955311
- Report Number(s):
- LA-UR-86-3997; CONF-861207-9; ON: DE87002896
- Resource Relation:
- Conference: Materials Research Society fall meeting, Boston, MA, USA, 1 Dec 1986
- Country of Publication:
- United States
- Language:
- English
Similar Records
Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys
Application of the embedded-atom method to liquid transition metals