Crack tip plasticity in single crystal UO 2: Atomistic simulations

Yongfeng Zhang; Xiang Yang Liu; Paul C. Millett; Michael Tonks; David A. Andersson; Bulent Biner

doi:10.1016/j.jnucmat.2012.06.044

Crack tip plasticity in single crystal UO ₂: Atomistic simulations

Yongfeng Zhang, Xiang Yang Liu, Paul C. Millett, Michael Tonks, David A. Andersson, Bulent Biner

Research output: Contribution to journal › Article › peer-review

29 Scopus citations

Abstract

The fracture behavior of single crystal uranium dioxide under mode-I loading is studied using molecular dynamics simulations at room temperature. The initial cracks are introduced as elliptical notches on either {1 1 1} or {1 1 0} planes. Two crack tip shielding mechanisms, dislocation emission and metastable phase transformation are identified. Crack extension is observed for cracks residing on {1 1 1} plane only. The dislocations have a Burgers vector of 〈1 1 0〉/2 and glide on {1 0 0} planes. Two metastable phases, Rutile and Scrutinyite, are identified during the phase transformation, and their relative stability is confirmed by separate density-functional-theory calculations. Examination of stress field near the crack tips reveals that dislocation emission is not as an effective shielding mechanism as the phase transformation. The formation of new phases may effectively shield the crack if all phase interfaces formed near the crack tips are coherent, as in the case of cracks residing on {1 1 0} planes.

Original language	English (US)
Pages (from-to)	96-105
Number of pages	10
Journal	Journal of Nuclear Materials
Volume	430
Issue number	1-3
DOIs	https://doi.org/10.1016/j.jnucmat.2012.06.044
State	Published - Nov 2012

All Science Journal Classification (ASJC) codes

Nuclear and High Energy Physics
General Materials Science
Nuclear Energy and Engineering

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10.1016/j.jnucmat.2012.06.044

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@article{37749ed748944d8ca372e281ae958d0d,

title = "Crack tip plasticity in single crystal UO 2: Atomistic simulations",

abstract = "The fracture behavior of single crystal uranium dioxide under mode-I loading is studied using molecular dynamics simulations at room temperature. The initial cracks are introduced as elliptical notches on either {1 1 1} or {1 1 0} planes. Two crack tip shielding mechanisms, dislocation emission and metastable phase transformation are identified. Crack extension is observed for cracks residing on {1 1 1} plane only. The dislocations have a Burgers vector of 〈1 1 0〉/2 and glide on {1 0 0} planes. Two metastable phases, Rutile and Scrutinyite, are identified during the phase transformation, and their relative stability is confirmed by separate density-functional-theory calculations. Examination of stress field near the crack tips reveals that dislocation emission is not as an effective shielding mechanism as the phase transformation. The formation of new phases may effectively shield the crack if all phase interfaces formed near the crack tips are coherent, as in the case of cracks residing on {1 1 0} planes.",

author = "Yongfeng Zhang and Liu, {Xiang Yang} and Millett, {Paul C.} and Michael Tonks and Andersson, {David A.} and Bulent Biner",

note = "Funding Information: The authors gratefully acknowledge the support of the DOE Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program, under the Fuels Integrated Performance and Safety Code (IPSC) project with work Package No. FTLA11MS0603. Yongfeng Zhang thanks Drs. Blas Uberuaga and Richard Hoagland for beneficial discussions.",

year = "2012",

month = nov,

doi = "10.1016/j.jnucmat.2012.06.044",

language = "English (US)",

volume = "430",

pages = "96--105",

journal = "Journal of Nuclear Materials",

issn = "0022-3115",

publisher = "Elsevier B.V.",

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T1 - Crack tip plasticity in single crystal UO 2

T2 - Atomistic simulations

AU - Zhang, Yongfeng

AU - Liu, Xiang Yang

AU - Millett, Paul C.

AU - Tonks, Michael

AU - Andersson, David A.

AU - Biner, Bulent

N1 - Funding Information: The authors gratefully acknowledge the support of the DOE Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program, under the Fuels Integrated Performance and Safety Code (IPSC) project with work Package No. FTLA11MS0603. Yongfeng Zhang thanks Drs. Blas Uberuaga and Richard Hoagland for beneficial discussions.

PY - 2012/11

Y1 - 2012/11

N2 - The fracture behavior of single crystal uranium dioxide under mode-I loading is studied using molecular dynamics simulations at room temperature. The initial cracks are introduced as elliptical notches on either {1 1 1} or {1 1 0} planes. Two crack tip shielding mechanisms, dislocation emission and metastable phase transformation are identified. Crack extension is observed for cracks residing on {1 1 1} plane only. The dislocations have a Burgers vector of 〈1 1 0〉/2 and glide on {1 0 0} planes. Two metastable phases, Rutile and Scrutinyite, are identified during the phase transformation, and their relative stability is confirmed by separate density-functional-theory calculations. Examination of stress field near the crack tips reveals that dislocation emission is not as an effective shielding mechanism as the phase transformation. The formation of new phases may effectively shield the crack if all phase interfaces formed near the crack tips are coherent, as in the case of cracks residing on {1 1 0} planes.

AB - The fracture behavior of single crystal uranium dioxide under mode-I loading is studied using molecular dynamics simulations at room temperature. The initial cracks are introduced as elliptical notches on either {1 1 1} or {1 1 0} planes. Two crack tip shielding mechanisms, dislocation emission and metastable phase transformation are identified. Crack extension is observed for cracks residing on {1 1 1} plane only. The dislocations have a Burgers vector of 〈1 1 0〉/2 and glide on {1 0 0} planes. Two metastable phases, Rutile and Scrutinyite, are identified during the phase transformation, and their relative stability is confirmed by separate density-functional-theory calculations. Examination of stress field near the crack tips reveals that dislocation emission is not as an effective shielding mechanism as the phase transformation. The formation of new phases may effectively shield the crack if all phase interfaces formed near the crack tips are coherent, as in the case of cracks residing on {1 1 0} planes.

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JO - Journal of Nuclear Materials

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Crack tip plasticity in single crystal UO ₂: Atomistic simulations

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