Charge-optimized many-body (COMB) potential for zirconium

Mark J. Noordhoek; Tao Liang; Zizhe Lu; Tzu Ray Shan; Susan B. Sinnott; Simon R. Phillpot

doi:10.1016/j.jnucmat.2013.06.004

Charge-optimized many-body (COMB) potential for zirconium

Mark J. Noordhoek, Tao Liang, Zizhe Lu, Tzu Ray Shan, Susan B. Sinnott, Simon R. Phillpot

Materials Science and Engineering

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

27 Scopus citations

Abstract

An interatomic potential for zirconium is developed within the charge-optimized many-body (COMB) formalism. The potential correctly predicts the hexagonal close-packed (HCP) structure as the ground state with cohesive energy, lattice parameters, and elastic constants matching experiment well. The most stable interstitial position is the basal octahedral followed by basal split, in agreement with recent first principles calculations. Stacking fault energies within the prism and basal planes satisfactorily match first principles calculations. A tensile test using nanocrystalline zirconium exhibits both prismatic {101̄0}âŒ

Original language	English (US)
Pages (from-to)	274-279
Number of pages	6
Journal	Journal of Nuclear Materials
Volume	441
Issue number	1-3
DOIs	https://doi.org/10.1016/j.jnucmat.2013.06.004
State	Published - 2013

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.2013.06.004

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title = "Charge-optimized many-body (COMB) potential for zirconium",

abstract = "An interatomic potential for zirconium is developed within the charge-optimized many-body (COMB) formalism. The potential correctly predicts the hexagonal close-packed (HCP) structure as the ground state with cohesive energy, lattice parameters, and elastic constants matching experiment well. The most stable interstitial position is the basal octahedral followed by basal split, in agreement with recent first principles calculations. Stacking fault energies within the prism and basal planes satisfactorily match first principles calculations. A tensile test using nanocrystalline zirconium exhibits both prismatic {10{\=1}0}{\^a}{\OE}",

author = "Noordhoek, {Mark J.} and Tao Liang and Zizhe Lu and Shan, {Tzu Ray} and Sinnott, {Susan B.} and Phillpot, {Simon R.}",

note = "Funding Information: We are very happy to acknowledge very useful conversations with Donald Brenner and Stephen Foiles. We are also grateful to German Samolyuk, Stas Golubov, Yuri Ozetsky and Roger Stoller of ORNL for sharing the results of their DFT studies of defect energetics prior to publication. This research was supported by the Consortium for Advanced Simulation of Light Water Reactors ( www.casl.gov ), an Energy Innovation Hub ( http://www.energy.gov/hubs ) for Modeling and Simulation of Nuclear Reactors under US Department of Energy Contract No. DE-AC05-00OR22725.",

year = "2013",

doi = "10.1016/j.jnucmat.2013.06.004",

language = "English (US)",

volume = "441",

pages = "274--279",

journal = "Journal of Nuclear Materials",

issn = "0022-3115",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Charge-optimized many-body (COMB) potential for zirconium

AU - Noordhoek, Mark J.

AU - Liang, Tao

AU - Lu, Zizhe

AU - Shan, Tzu Ray

AU - Sinnott, Susan B.

AU - Phillpot, Simon R.

N1 - Funding Information: We are very happy to acknowledge very useful conversations with Donald Brenner and Stephen Foiles. We are also grateful to German Samolyuk, Stas Golubov, Yuri Ozetsky and Roger Stoller of ORNL for sharing the results of their DFT studies of defect energetics prior to publication. This research was supported by the Consortium for Advanced Simulation of Light Water Reactors ( www.casl.gov ), an Energy Innovation Hub ( http://www.energy.gov/hubs ) for Modeling and Simulation of Nuclear Reactors under US Department of Energy Contract No. DE-AC05-00OR22725.

PY - 2013

Y1 - 2013

N2 - An interatomic potential for zirconium is developed within the charge-optimized many-body (COMB) formalism. The potential correctly predicts the hexagonal close-packed (HCP) structure as the ground state with cohesive energy, lattice parameters, and elastic constants matching experiment well. The most stable interstitial position is the basal octahedral followed by basal split, in agreement with recent first principles calculations. Stacking fault energies within the prism and basal planes satisfactorily match first principles calculations. A tensile test using nanocrystalline zirconium exhibits both prismatic {101̄0}âŒ

AB - An interatomic potential for zirconium is developed within the charge-optimized many-body (COMB) formalism. The potential correctly predicts the hexagonal close-packed (HCP) structure as the ground state with cohesive energy, lattice parameters, and elastic constants matching experiment well. The most stable interstitial position is the basal octahedral followed by basal split, in agreement with recent first principles calculations. Stacking fault energies within the prism and basal planes satisfactorily match first principles calculations. A tensile test using nanocrystalline zirconium exhibits both prismatic {101̄0}âŒ

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JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

IS - 1-3

ER -

Charge-optimized many-body (COMB) potential for zirconium

Abstract

All Science Journal Classification (ASJC) codes

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