Modeling Precipitate Microstructure Evolution in Alloys with First-Principles Energetic Information


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This short article reports our recent effort to integrate the mesoscale phase-field method with first-principles total energy calculations, linear response theory, as well as mixedspace cluster expansion. A particular example of applying such a multiscale approach to the case of precipitation of semicoherent θ' particles in an Al-matrix is presented.



Materials Science Forum (Volumes 449-452)

Edited by:

S.-G. Kang and T. Kobayashi




V. Vaithianathan et al., "Modeling Precipitate Microstructure Evolution in Alloys with First-Principles Energetic Information", Materials Science Forum, Vols. 449-452, pp. 19-24, 2004

Online since:

March 2004




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