Published August 2019 | Version v1
Journal article Metadata-only

Effect of vacancies on the nucleation of Cr precipitates at grain boundary in α-Fe

Creators

  • 1. Southwest University of Science and Technology, School of Materials Science and Engineering, Mianyang (China)
  • 2. University of Electronic Science and Technology, School of Physical Electronics, Chengdu (China)
  • 3. China Academy of Engineering Physics, Institute of Nuclear Physics and Chemistry, Mianyang (China)
  • 4. Rensselaer Polytechnic Institute, Department of Mechanical, Aerospace, and Nuclear Engineering, Troy, New York (United States)
  • 5. University of Michigan, Department of Nuclear Engineering and Radiological Sciences, Ann Arbor, Michigan (United States)

Description

Effect of local vacancies on the nucleation of Cr precipitates at Σ3 <110> {112} grain boundary (GB) in α-Fe has been studied using molecular dynamics with a two-band embedded atomic model potential. Radiation-induced vacancies and Cr atoms were directly introduced into the GB core. The local vacancies affect the accumulation of Cr atoms and the evolution of the GB. It is of interest to find that high vacancy concentrations enhance the long-distance migration of Cr, which is mainly correlated to the vacancy migration mechanism, thus leading to the formation of large vacancy-diluted Cr precipitates near the GB plane. Also, the large vacancy clusters are found to be depleted by Cr atoms during relaxation. The accumulation of vacancies and nucleation of Cr precipitates at the GB lead to significant deformation of the GB structure, resulting in the displacement and broadening of the GB. Without vacancies, the GB tends to climb perpendicular to the GB axis. The current research could help in understanding the nucleation mechanism of Cr precipitates at the GB in α-Fe. (author)

Availability note (English)

Available from doi: https://doi.org/10.1139/cjp-2018-0046

Additional details

Identifiers

DOI
10.1139/cjp-2018-0046;

Publishing Information

Journal Title
Canadian Journal of Physics
Journal Volume
97
Journal Issue
8
Journal Page Range
p. 842-846
ISSN
0008-4204

INIS

Country of Publication
Canada
Country of Input or Organization
Canada
INIS RN
52022381
Subject category
S36: MATERIALS SCIENCE;
Descriptors DEI
CHROMIUM; GRAIN BOUNDARIES; MOLECULAR DYNAMICS METHOD; NUCLEATION; PRECIPITATION; VACANCIES
Descriptors DEC
CALCULATION METHODS; CRYSTAL DEFECTS; CRYSTAL STRUCTURE; ELEMENTS; METALS; MICROSTRUCTURE; POINT DEFECTS; SEPARATION PROCESSES; TRANSITION ELEMENTS

Optional Information

Notes
32 refs., 6 fig.