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

Journal Article · Wed Apr 01 00:00:00 EDT 2015 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2015.01.041· OSTI ID:1177631

Zhang, Yongfeng ^[1]; Millett, Paul C. ^[2]; Tonks, Michael R. ^[1]; Bai, Xian-Ming ^[1]; Biner, S. Bulent ^[1]

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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

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.

• Research Organization: Idaho National Lab. (INL), Idaho Falls, ID (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC07-05ID14517
• OSTI ID: 1177631
• Report Number(s): INL/JOU-15-34844; TRN: US1500072
• Journal Information: Computational Materials Science, Vol. 101; ISSN 0927-0256
• Publisher: Elsevier
• Country of Publication: United States
• Language: English

Related Subjects

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