ALLOY CRYSTAL-MELT INTERFACIAL PROPERTIES FROM ATOMISTIC SIMULATIONS

Chandler A. Becker, David Olmsted, Mark Asta, JJ Hoyt, Stephen Foiles

Crystal-melt interfacial properties are critical in controlling growth kinetics and microstructural morphologies during dendritic solidification.  We will discuss recent work on crystal-melt interfaces in model Lennard-Jones alloys to understand the relative importance of chemical interactions and size effects in controlling interfacial properties.  These include the equilibrium adsorption, interface stress, and interfacial free energy.  The Monte-Carlo and Molecular-Dynamics simulation methods used to create and equilibrate simulation cells will be described, along with the calculations of composition, density, and stress profiles.  We will also discuss the dependence of the interfacial free energy and its crystalline anisotropy on composition as calculated with the capillary fluctuation method.  The results will be discussed in the context of phase-field models of dendritic solidification.

Author: Chandler A. Becker

Mentor: Jonathan Guyer

Division: Metallurgy (855)

Laboratory: MSEL

Room: B162

Building: 223

MS: 8554

Tel: (301) 975-5344

Fax: (301) 975-5963

Email: chandler.becker@nist.gov

Sigma Xi: no

Category: Materials