First-Principles Study of Chemical Driving Force for Face Centered Cubic to Hexagonal Close Packed Martensitic Transformation in Hydrogen-Charged Iron

Y. Kuroki, S. Kawano, S. Iikubo, H. Ohtani, M. Koyama, K. Tsuzaki

Research output: Contribution to journalArticle

Abstract

This study uses first-principles calculations to investigate the effect of hydrogen on the chemical driving force of the transformation of iron from the face centered cubic (FCC) to hexagonal close packed (HCP) phase. The minimum energy path from FCC to HCP phases shows that FCC becomes stable with increasing hydrogen content. Furthermore, the energy difference between the FCC and HCP phases is observed to be smaller in Fe2H than in Fe throughout the temperature region. These results clearly explain the observed anomalous suppression of the martensitic transformation in the hydrogen-charged steel.

Original languageEnglish
Pages (from-to)3019-3023
Number of pages5
JournalMetallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
Volume50
Issue number7
DOIs
Publication statusPublished - 2019 Jul 15

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys

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