Article ID Journal Published Year Pages File Type
1561173 Computational Materials Science 2013 12 Pages PDF
Abstract
► Model scheme for first-principles studies of a full precipitate-matrix interface. ► Application to fully coherent precipitates, with no upper limit to precipitate size. ► Improving description of interface energies and configuration instabilities. ► Potential for implementation in a hybrid atomistic model scheme.
Keywords
Related Topics
Physical Sciences and Engineering Engineering Computational Mechanics
Preview
Ab initio based interface modeling for fully coherent precipitates of arbitrary size in Al alloys
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