A first-principles approach to transition states of diffusion

M. Mantina, Y. Wang, R. Arroyave, S. L. Shang, L. Q. Chen, Z. K. Liu

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

We propose a first-principles approach for treating the unstable vibrational mode of transition states in solid-state diffusion. It allows one to determine a number of fundamental quantities associated with the transition state, in particular the enthalpy and entropy of migration and the characteristic vibrational frequency, along with their temperature dependences. Application to pure face centered cubic Al shows good agreement with available experimental measurements and previous theoretical calculations. The procedure is further applied in calculations of the migration properties of Mg, Si and Cu impurities in Al, and the differences among Mg, Si and Cu are discussed.

Original languageEnglish (US)
Article number305402
JournalJournal of Physics Condensed Matter
Volume24
Issue number30
DOIs
StatePublished - Aug 1 2012

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Vibrational spectra
Enthalpy
vibration mode
Entropy
enthalpy
Impurities
entropy
solid state
impurities
temperature dependence
Temperature

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

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A first-principles approach to transition states of diffusion. / Mantina, M.; Wang, Y.; Arroyave, R.; Shang, S. L.; Chen, L. Q.; Liu, Z. K.

In: Journal of Physics Condensed Matter, Vol. 24, No. 30, 305402, 01.08.2012.

Research output: Contribution to journalArticle

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AU - Liu, Z. K.

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