Molecular dynamics simulations of the initial oxidation process on ferritic Fe–Cr alloy surfaces-Reference-Cited by-同舟云学术

Molecular dynamics simulations of the initial oxidation process on ferritic Fe–Cr alloy surfaces

Published:2022 Issue:16 Volume:12 Page:9501-9511
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Zhang Yuan-Shuo¹^ORCID,Chu Bao-Shuai¹²,Yu Hong-Li¹,Li Kun¹,Wang Wei-Hua³^ORCID,Yang Wen¹^ORCID

Affiliation:

1. Shanxi Key Laboratory of Metal Forming Theory and Technology, School of Material Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, Shanxi, P. R. China

2. Technology Center, Taiyuan Iron & Steel (Group) Co., Taiyuan 030003, Shanxi, P. R. China

3. Department of Electronic Science and Engineering, Key Laboratory of Photo-Electronic Thin Film Device and Technology of Tianjin, Nankai University, Tianjin 300350, P. R. China

Abstract

Based on the ReaxFF reactive potential, the interaction of O2 molecules with three types of surfaces (100, 110, 111) of ferritic Fe–Cr alloy has been studied by classical molecular dynamics at constant O2 concentrations and temperatures.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/RA/D1RA09329K

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