Chemical-Reaction-Induced deformation of Body-Centered cubic iron in supercritical water leading to high risk of cleavage Fracture: A reactive Molecular dynamics study

Qian Chen, Jingxiang Xu, Yixin Su, Shuichi Uehara, Shandan Bai, Yang Wang, Yusuke Ootani, Nobuki Ozawa, Momoji Kubo

研究成果: Article査読

抄録

To improve the reliability of BCC iron-based steels in supercritical water, it is crucial to understand the atomic-scale deterioration mechanisms under stress coupled with chemical reactions at the iron/water interface. Molecular dynamics simulations with the reactive force field were employed to examine the atomic-scale deterioration mechanisms of BCC-iron and the role of chemical reactions with supercritical water. The simulation results revealed a lower yield stress and strain for BCC-iron in supercritical water than in vacuum. Yielding of the BCC-iron in both the vacuum and supercritical water occurred through the generation of partial dislocations at the surface. The deterioration of iron in supercritical water was found to originate from chemical reactions between the iron surface and water molecules; specifically, the formation of Fe–OH bonds on the iron surface due to the dissociative adsorption of water induces displacement of the surface iron atoms, accelerating the generation of partial dislocations.

本文言語English
論文番号111354
ジャーナルComputational Materials Science
208
DOI
出版ステータスPublished - 2022 6月 1

ASJC Scopus subject areas

  • コンピュータ サイエンス(全般)
  • 化学 (全般)
  • 材料科学(全般)
  • 材料力学
  • 物理学および天文学(全般)
  • 計算数学

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