skip to main content

Title: Formation of prismatic loops from C15 Laves phase interstitial clusters in body-centered cubic iron

This Letter reports the transition of C15 phase self-interstitial clusters to loops in body-centered-cubic Iron. Molecular dynamics simulations are performed to evaluate the relative stabilities of difference interstitial cluster configurations including C15 phase structure and <100> and <111>/2 loops. Within a certain size range, C15 cluster are found more stable than loops, and the relative stabilities are reversed beyond that range. In accordance to the crossover in relative stabilities, C15 clusters may grow by absorbing individual interstitials at small sizes and transitions into loops eventually. The transition takes place by nucleation and reaction of <111>/2 loop segments. These observations explain the absence of C15 phase interstitial clusters predicted by density-functional-theory calculations in previous experimental observations. More importantly, the current results provide a new formation mechanism of <100> loops which requires no interaction of loops.
Authors:
 [1] ;  [1] ;  [1] ;  [1]
  1. Idaho National Lab. (INL), Idaho Falls, ID (United States). Fuels Modeling and Simulation
Publication Date:
OSTI Identifier:
1177652
Report Number(s):
INL/JOU-14-31321
Journal ID: ISSN 1359-6462; TRN: US1500185
DOE Contract Number:
DE-AC07-05ID14517
Resource Type:
Journal Article
Resource Relation:
Journal Name: Scripta Materialia; Journal Volume: 98; Journal Issue: C
Publisher:
Elsevier
Research Org:
Idaho National Laboratory (INL), Idaho Falls, ID (United States)
Sponsoring Org:
USDOE Office of Nuclear Energy (NE)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; BCC LATTICES; IRON; DENSITY FUNCTIONAL METHOD; INTERSTITIALS; MOLECULAR DYNAMICS METHOD; STABILITY; LAVES PHASES; CONFIGURATION; PHASE TRANSFORMATIONS; NUCLEATION; COMPUTERIZED SIMULATION C15 interstitial cluster; Loops