Finding transition states for crystalline solid-solid phase transformations

Kyle J. Caspersen, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

72 Scopus citations

Abstract

We present a method to identify transition states and minimum energy paths for martensitic solid-solid phase transformations, thereby allowing quantification of the activation energies of such transformations. Our approach is a generalization of a previous method for identifying transition states for chemical reactions, namely the climbing image-nudged elastic band algorithm, where here the global deformation of the crystalline lattice (volume and shape fluctuations) becomes the reaction coordinate instead of atomic motion. We also introduce an analogue to the Born-Oppenheimer approximation that allows a decoupling of nuclear motion and lattice deformation, where the nuclear positions along the path are determined variationally according to current deformation state. We then apply this technique to characterize the energetics of elemental lithium phase transformations as a function of applied pressure, where we see a validation of the Born-Oppenheimer-like approximation, small energy barriers (expected for martensitic transformations), and a pronounced pressure dependence of various properties characterizing the phase transitions.

Original languageEnglish (US)
Pages (from-to)6738-6743
Number of pages6
JournalProceedings of the National Academy of Sciences of the United States of America
Volume102
Issue number19
DOIs
StatePublished - May 10 2005

All Science Journal Classification (ASJC) codes

  • General

Keywords

  • Martensitic
  • Phase transitions
  • Transition state search

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