Modeling Corrosion with First-Principles Electrochemical Phase Diagrams

Liang Feng Huang, John R. Scully, James M. Rondinelli

Research output: Contribution to journalArticle

8 Scopus citations


Understanding and predicting materials corrosion under electrochemical environments are of increasing importance to both established and developing industries and technologies, including construction, marine materials, geology, and biomedicine, as well as to energy generation, storage, and conversion. Owing to recent progress in the accuracy and capability of density functional theory (DFT) calculations to describe the thermodynamic stability of materials, this powerful computational tool can be used both to describe materials corrosion and to design materials with the desired corrosion resistance by using first-principles electrochemical phase diagrams. We review the progress in simulating electrochemical phase diagrams of bulk solids, surface systems, and point defects in materials using DFT methods as well as the application of these ab initio phase diagrams in realistic environments. We conclude by summarizing the remaining challenges in the thermodynamic modeling of materials corrosion and promising future research directions.

Original languageEnglish (US)
Pages (from-to)53-77
Number of pages25
JournalAnnual Review of Materials Research
StatePublished - Jan 1 2019


  • Density functional theory
  • Pourbaix diagram
  • corrosion
  • oxidation
  • transition metals

ASJC Scopus subject areas

  • Materials Science(all)

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