Modeling precipitate microstructure evolution in alloys with first-principles energetic information

V. Vaithyanathan, C. Wolverton, Long-qing Chen

Research output: Contribution to journalConference article

2 Citations (Scopus)

Abstract

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 θ' particles in an Al-matrix is presented.

Original languageEnglish (US)
Pages (from-to)19-24
Number of pages6
JournalMaterials Science Forum
Volume449-452
Issue numberI
StatePublished - Jul 27 2004
EventDesigning, Processing and Properties of Advanced Engineering Materials: Proceedings on the 3rd International Symposium on Designing, Processing and Properties of Advanced Engineering Materials - Jeju Island, Korea, Republic of
Duration: Nov 5 2003Nov 8 2003

Fingerprint

Precipitates
precipitates
microstructure
Microstructure
expansion
matrices
energy

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

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abstract = "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 θ' particles in an Al-matrix is presented.",
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Modeling precipitate microstructure evolution in alloys with first-principles energetic information. / Vaithyanathan, V.; Wolverton, C.; Chen, Long-qing.

In: Materials Science Forum, Vol. 449-452, No. I, 27.07.2004, p. 19-24.

Research output: Contribution to journalConference article

TY - JOUR

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AU - Wolverton, C.

AU - Chen, Long-qing

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AB - 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 θ' particles in an Al-matrix is presented.

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