화학공학소재연구정보센터
Materials Science Forum, Vol.449-4, 19-24, 2004
Modeling precipitate microstructure evolution in alloys with first-principles energetic information
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 mixed-space cluster expansion. A particular example of applying such a multiscale approach to the case of precipitation of semicoherent theta' particles in an Al-matrix is presented.