Actions for Computational Investigations of Solid-Liquid Interfaces [electronic resource].

Email RIS file
Bookmark
Report an Issue

Computational Investigations of Solid-Liquid Interfaces [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy, 2011.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Additional Creators
University of California, Davis, United States. Department of Energy, United States. Department of Energy. Office of Basic Energy Sciences, and United States. Department of Energy. Office of Scientific and Technical Information
Access Online

Availability

I Want It
I Want It

Finding items...

Restrictions on Access
Free-to-read Unrestricted online access
Summary
In a variety of materials synthesis and processing contexts, atomistic processes at heterophase interfaces play a critical role governing defect formation, growth morphologies, and microstructure evolution. Accurate knowledge of interfacial structure, free energies, mobilities and segregation coefficients are critical for predictive modeling of microstructure evolution, yet direct experimental measurement of these fundamental interfacial properties remains elusive in many cases. In this project first-principles calculations were combined with molecular-dynamics (MD) and Monte-Carlo (MC) simulations, to investigate the atomic-scale structural and dynamical properties of heterophase interfaces, and the relationship between these properties and the calculated thermodynamic and kinetic parameters that influence the evolution of phase transformation structures at nanometer to micron length scales. The topics investigated in this project were motivated primarily by phenomena associated with solidification processing of metals and alloys, and the main focus of the work was thus on solid-liquid interfaces and high-temperature grain boundaries. Additional efforts involved first-principles calculations of coherent solid-solid heterophase interfaces, where a close collaboration with researchers at the National Center for Electron Microscopy was undertaken to understand the evolution of novel core-shell precipitate microstructures in aluminum alloys.
Report Numbers
E 1.99:f
f
Subject(s)
Note
Published through SciTech Connect.
08/31/2011.
"f"
Mark Asta.
Type of Report and Period Covered Note
Final;
Funding Information
FG02-06ER46282
View MARC record | catkey: 14443633