Towards molecular dynamics studies of hydrogen effects in Fe-Cr-Ni stainless steels

Xiaowang Zhou, Michael E. Foster, Ryan B. Sills, Richard A. Karnesky

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Austenitic stainless steels (Fe-Cr-Ni) are resistant to hydrogen embrittlement but have not been studied using molecular dynamics simulations due to the lack of an Fe-Cr-Ni-H interatomic potential. Herein we describe our recent progress towards molecular dynamics studies of hydrogen effects in Fe-Cr-Ni stainless steels. We first describe our Fe-Cr-Ni-H interatomic potential and demonstrate its characteristics relevant to mechanical properties. We then demonstrate that our potential can be used in molecular dynamics simulations to derive Arrhenius equation of hydrogen diffusion and to reveal twinning and phase transformation deformation mechanisms in stainless steels.

Original languageEnglish (US)
Title of host publicationProceedings of the 29th International Ocean and Polar Engineering Conference, ISOPE 2019
EditorsJin S. Chung, Odd M. Akselsen, HyunWoo Jin, Hiroyasu Kawai, Yongwon Lee, Dmitri Matskevitch, Suak Ho Van, Decheng Wan, Alan M. Wang, Satoru Yamaguchi
PublisherInternational Society of Offshore and Polar Engineers
Pages4180-4185
Number of pages6
ISBN (Print)9781880653852
StatePublished - Jan 1 2019
Externally publishedYes
Event29th International Ocean and Polar Engineering Conference, ISOPE 2019 - Honolulu, United States
Duration: Jun 16 2019Jun 21 2019

Publication series

NameProceedings of the International Offshore and Polar Engineering Conference
Volume4
ISSN (Print)1098-6189
ISSN (Electronic)1555-1792

Conference

Conference29th International Ocean and Polar Engineering Conference, ISOPE 2019
CountryUnited States
CityHonolulu
Period6/16/196/21/19

All Science Journal Classification (ASJC) codes

  • Energy Engineering and Power Technology
  • Ocean Engineering
  • Mechanical Engineering

Keywords

  • Austenitic stainless steels
  • Hydrogen embrittlement
  • Interatomic potential
  • Mechanical properties
  • Molecular dynamics

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