An embedded-atom potential has been constructed for the intermetallic compound B2-NiAl by fitting to both experimental properties and ab initio data. The ab initio data have been generated in the form of energy-volume relations for a number of alternative structures of NiAl and Ni3Al, as well as for Ni and Al. The potential accurately reproduces the basic lattice properties of B2-NiAl, planar f...

Youhong Li, Donald J. Siegel, James B. Adams, and Xiang-Yang Liu Chemical and Materials Engineering Department, Arizona State University, Tempe, Arizona 85281-6006 Sandia National Laboratories, Mail Stop 9161, Livermore, California 94551 Computational Nanoscience Group, Physical Sciences Research Laboratories, Motorola Incorporated, Los Alamos, New Mexico 87544 ~Received 24 May 2002; revised ma...

Besides experimental methods, numerical simulations bring benefits and great opportunities to characterize and predict mechanical behaviors of materials especially at nanoscale. In this study, a nano-single crystal aluminum (Al) as a typical face centered cubic (FCC) metal was modeled based on molecular dynamics (MD) method and by applying tensile and compressive strain loadings its mechanical ...

Interatomic interaction potentials are compared using a molecular dynamics modeling method to choose the simplest, but most effective, model describe of copper nanoparticles and graphene flakes. Three considered: (1) bond-order potential; (2) hybrid embedded-atom-method Morse (3) potential. The is investigated for crumpled filled with determine possibility obtaining composite mechanical propert...