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 journalArticlepeer-review

14 Scopus citations


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
Issue number30
StatePublished - Aug 1 2012

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics


Dive into the research topics of 'A first-principles approach to transition states of diffusion'. Together they form a unique fingerprint.

Cite this