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Title: Preferential Cu precipitation at extended defects in bcc Fe: An atomistic study

As a starting point to understand Cu precipitation in RPV alloys, molecular dynamics and Metropolis Monte-Carlo simulations are carried out to study the effect of lattice defects on Cu precipitation by taking Fe-Cu system as a model alloy. Molecular dynamics simulations show that owing to the high heat of mixing and positive size mismatch, Cu is attracted by vacancy type defects such as vacancies and voids, and tensile stress fields. In accordance, preferential precipitation of Cu is observed in Metropolis Monte-Carlo simulations at dislocations, prismatic loops and voids. The interaction of Cu with a stress field, e.g., that associated with a dislocation or a prismatic loop, is dominated by elastic effect and can be well described by the linear-elasticity theory. For prismatic loops, the attraction to Cu is found to be size-dependent with opposite trends displayed by vacancy and interstitial loops. The size-dependences can be explained by considering the stress fields produced by these loops. The current results will be useful for understanding the effect of neutron irradiation on Cu precipitation in reactor-pressure-vessel steels.
Authors:
 [1] ;  [2] ;  [1] ;  [1] ;  [1]
  1. Idaho National Lab. (INL), Idaho Falls, ID (United States). Fuels Modeling and Simulation Dept.
  2. Univ. of Arkansas, Fayetteville, AR (United States). Dept. of Mechanical Engineering
Publication Date:
OSTI Identifier:
1177631
Report Number(s):
INL/JOU--15-34844
Journal ID: ISSN 0927-0256; TRN: US1500072
DOE Contract Number:
AC07-05ID14517
Resource Type:
Journal Article
Resource Relation:
Journal Name: Computational Materials Science; Journal Volume: 101
Publisher:
Elsevier
Research Org:
Idaho National Laboratory (INL), Idaho Falls, ID (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 22 GENERAL STUDIES OF NUCLEAR REACTORS; PRESSURE VESSELS; STEELS; Copper Alloys; MOLECULAR DYNAMICS METHOD; MONTE CARLO METHOD; PRECIPITATION; Copper; VACANCIES; DISLOCATIONS; VOIDS; COMPUTERIZED SIMULATION; BCC LATTICES; MIXING HEAT; STRESSES; ELASTICITY; NEUTRONS; IRRADIATION FUEL MODELING AND SIMULATION; CU PRECIPITATION; BCC FE; LATTICE DEFECTS; MOLECULAR DYNAMICS; METROPOLIS MONTE CARLO