Predicting Kinetics of Polymorphic Transformations from Structure Mapping and Coordination Analysis

Vladan Stevanović, Ryan Trottier, Charles Musgrave, Félix Therrien, Aaron Holder, Peter Graf

Research output: Contribution to journalArticlepeer-review

14 Scopus Citations

Abstract

To extend materials design and discovery into the space of metastable polymorphs, rapid and reliable assessment of transformation kinetics to lower energy structures is essential. Herein we focus on diffusionless polymorphic transformations and investigate routes to assess their kinetics using solely crystallographic arguments. As part of this investigation we developed a general algorithm to map crystal structures onto each other, and ascertain the low-energy (fast-kinetics) transformation pathways between them. Pathways with minimal dissociation of chemical bonds, along which the number of bonds (in ionic systems the first-shell coordination) does not decrease below that in the end structures, are shown to always be the fast-kinetics pathways. These findings enable the rapid assessment of the kinetics of polymorphic transformation and the identification of long-lived metastable structures. The utility is demonstrated on a number of transformations including those between high-pressure SnO2 phases, which lack a detailed atomic-level understanding.

Original languageAmerican English
Article number033802
Number of pages9
JournalPhysical Review Materials
Volume2
Issue number3
DOIs
StatePublished - 26 Mar 2018

Bibliographical note

Publisher Copyright:
© 2018 American Physical Society.

NREL Publication Number

  • NREL/JA-5K00-72058

Keywords

  • phase transitions
  • solid-solid transformations
  • specific phase transitions

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