Interaction between voids and grain boundaries in UO2 by molecular-dynamics simulation

Tsu Wu Chiang; Aleksandr Chernatynskiy; Susan B. Sinnott; Simon R. Phillpot

doi:10.1016/j.jnucmat.2014.01.027

Interaction between voids and grain boundaries in UO₂ by molecular-dynamics simulation

Tsu Wu Chiang, Aleksandr Chernatynskiy, Susan B. Sinnott, Simon R. Phillpot

Materials Science and Engineering

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

10 Scopus citations

Abstract

This work uses atomic-level simulations to analyze the interactions of voids with a grain boundary (GB) in UO₂, the ubiquitous fuel material for light water reactors. Specifically, the high-temperature interactions of a (3 1 0) Σ5 tilt GB structure with voids of diameter 1.8 nm are analyzed. We find that the GB tends to move towards the void when they are within a few nm of each other. With increasing temperature, GB migration from greater distances toward to the void is predicted to take place. Both GB pinning to the void and void dissolution at the GB take place. The atomic-level mechanisms and the energetics associated with these processes are characterized.

Original language	English (US)
Pages (from-to)	53-61
Number of pages	9
Journal	Journal of Nuclear Materials
Volume	448
Issue number	1-3
DOIs	https://doi.org/10.1016/j.jnucmat.2014.01.027
State	Published - May 2014

All Science Journal Classification (ASJC) codes

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

Access to Document

10.1016/j.jnucmat.2014.01.027

Cite this

@article{00253725631749dc85aa60cf291e450d,

title = "Interaction between voids and grain boundaries in UO2 by molecular-dynamics simulation",

abstract = "This work uses atomic-level simulations to analyze the interactions of voids with a grain boundary (GB) in UO2, the ubiquitous fuel material for light water reactors. Specifically, the high-temperature interactions of a (3 1 0) Σ5 tilt GB structure with voids of diameter 1.8 nm are analyzed. We find that the GB tends to move towards the void when they are within a few nm of each other. With increasing temperature, GB migration from greater distances toward to the void is predicted to take place. Both GB pinning to the void and void dissolution at the GB take place. The atomic-level mechanisms and the energetics associated with these processes are characterized.",

author = "Chiang, {Tsu Wu} and Aleksandr Chernatynskiy and Sinnott, {Susan B.} and Phillpot, {Simon R.}",

note = "Funding Information: This work was supported by the DOE-NE Nuclear Energy University Program 10-2258. SBS acknowledges the support of the Air Force Office of Scientific Research through Award number FA9550-12-1-0456.",

year = "2014",

month = may,

doi = "10.1016/j.jnucmat.2014.01.027",

language = "English (US)",

volume = "448",

pages = "53--61",

journal = "Journal of Nuclear Materials",

issn = "0022-3115",

publisher = "Elsevier B.V.",

number = "1-3",

}

TY - JOUR

T1 - Interaction between voids and grain boundaries in UO2 by molecular-dynamics simulation

AU - Chiang, Tsu Wu

AU - Chernatynskiy, Aleksandr

AU - Sinnott, Susan B.

AU - Phillpot, Simon R.

N1 - Funding Information: This work was supported by the DOE-NE Nuclear Energy University Program 10-2258. SBS acknowledges the support of the Air Force Office of Scientific Research through Award number FA9550-12-1-0456.

PY - 2014/5

Y1 - 2014/5

N2 - This work uses atomic-level simulations to analyze the interactions of voids with a grain boundary (GB) in UO2, the ubiquitous fuel material for light water reactors. Specifically, the high-temperature interactions of a (3 1 0) Σ5 tilt GB structure with voids of diameter 1.8 nm are analyzed. We find that the GB tends to move towards the void when they are within a few nm of each other. With increasing temperature, GB migration from greater distances toward to the void is predicted to take place. Both GB pinning to the void and void dissolution at the GB take place. The atomic-level mechanisms and the energetics associated with these processes are characterized.

AB - This work uses atomic-level simulations to analyze the interactions of voids with a grain boundary (GB) in UO2, the ubiquitous fuel material for light water reactors. Specifically, the high-temperature interactions of a (3 1 0) Σ5 tilt GB structure with voids of diameter 1.8 nm are analyzed. We find that the GB tends to move towards the void when they are within a few nm of each other. With increasing temperature, GB migration from greater distances toward to the void is predicted to take place. Both GB pinning to the void and void dissolution at the GB take place. The atomic-level mechanisms and the energetics associated with these processes are characterized.

UR - http://www.scopus.com/inward/record.url?scp=84894073701&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84894073701&partnerID=8YFLogxK

U2 - 10.1016/j.jnucmat.2014.01.027

DO - 10.1016/j.jnucmat.2014.01.027

M3 - Article

AN - SCOPUS:84894073701

SN - 0022-3115

VL - 448

SP - 53

EP - 61

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

IS - 1-3

ER -

Interaction between voids and grain boundaries in UO₂ by molecular-dynamics simulation

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this