Visualizing defect energetics

Shashwat Anand*, James P. Male, Chris Wolverton, G. Jeffrey Snyder

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Defect energetics impact most thermal, electrical and ionic transport phenomena in crystalline compounds. The key to chemically controlling these properties through defect engineering is understanding the stability of (a) the defect and (b) the compound itself relative to competing phases at other compositions in the system. The stability of a compound is already widely understood in the community using intuitive diagrams of formation enthalpy (ΔHf) vs. composition, in which the stable phases form the 'convex-hull'. In this work, we re-write the expression of defect formation enthalpy (ΔHdef) in terms of the ΔHf of the compound and its defective structure. We show that ΔHdef for a point defect can be simply visualized as intercepts in a two-dimensional convex-hull plot regardless of the number of components in the system and choice of chemical conditions. By plotting ΔHf of the compound and its defects all together, this visualization scheme directly links defect energetics to the compositional phase stability of the compound. Hence, we simplify application level defect thermodynamics within a widely used visual tool understandable from basic materials science knowledge. Our work will be beneficial to a wide community of experimental chemists seeking to build an intuition for appropriate choice of chemical conditions for defect engineering.

Original languageEnglish (US)
Pages (from-to)1966-1975
Number of pages10
JournalMaterials Horizons
Volume8
Issue number7
DOIs
StatePublished - Jul 2021

ASJC Scopus subject areas

  • Materials Science(all)
  • Mechanics of Materials
  • Process Chemistry and Technology
  • Electrical and Electronic Engineering

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