× Updated! Potentials that share interactions are now listed as related models.


Citation: A. Pǎduraru, A. Kenoufi, N.P. Bailey, and J. Schiøtz (2007), "An Interatomic Potential for Studying CuZr Bulk Metallic Glasses", Advanced Engineering Materials, 9(6), 505-508. DOI: 10.1002/adem.200700047.
Abstract: Glass forming ability has been found in only a small number of binary alloys, one being CuZr. In order to simulate this glass, we fitted an interatomic potential within Effective Medium Theory (EMT). For this purpose we use basic properties of the B2 crystal structure as calculated from Density Functional Theory (DFT) or obtained from experiments. We then performed Molecular Dynamics (MD) simulations of the cooling process and studied the thermodynamics and structure of CuZr glass. We find that the potential gives a good description of the CuZr glass, with a glass transition temperature and elastic constants close to the experimental values. The local atomic order, as witnessed by the radial distribution function, is also consistent with similar experimental data.

Notes: This model implements a special parametrization optimized for CuZr bulk metallic glasses only! It probably gives reasonable results for other CuZr compounds.

Date Created: October 5, 2010 | Last updated: June 09, 2022