Shan B., Hyun J., Wang L., Yang S., Kapur N., Nicholas J.B.
Nanostellar Inc., US
Keywords: alloy, computational, DFT, EAM, nanoparticle, surface segregation
We present the development and application of a high-accuracy embedded atom method (EAM) potential for the simulation of metal alloy nanoparticles. The potential was parametrized by a large set of density functional theory (DFT) calculations of bulk metals and metal particles, including both single metals and alloys. The EAM potential accurately reproduces bulk and cluster properties, such as heats of formation and geometries. The potential is particularly useful for computationally screening a large number of different binary and ternary alloy particles for desired surface properties.
Journal: TechConnect Briefs
Volume: 1, Nanotechnology 2008: Materials, Fabrication, Particles, and Characterization – Technical Proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show, Volume 1
Published: June 1, 2008
Pages: 826 - 829
Industry sector: Advanced Materials & Manufacturing
Topic: Materials Characterization & Imaging
ISBN: 978-1-4200-8503-7