Axial ratio dependence of the stability of self-interstitials in HCP structures

Qing Peng; Wei Ji; Hanchen Huang; Suvranu De

doi:10.1016/j.jnucmat.2013.02.013

Axial ratio dependence of the stability of self-interstitials in HCP structures

Qing Peng^*
, Wei Ji
, Hanchen Huang
, Suvranu De

^*Corresponding author for this work

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

13 Scopus citations

Abstract

We investigate the effect of the axial ratio (c/a) on the stability of self-interstitial atoms (SIAs) in hexagonal close-packed crystal structures, using hcp-zirconium as a prototype, through density functional theory based ab initio calculations. The axial ratio is found to dominate the relative stability of SIAs over volumetric strains. We observe that below the ideal value of 1.633, the basal octahedral configuration is the most stable. Above the ideal value, the off-plane SIAs are more stable than in-plane ones.

Original language	English
Pages (from-to)	293-296
Number of pages	4
Journal	Journal of Nuclear Materials
Volume	437
Issue number	1-3
DOIs	https://doi.org/10.1016/j.jnucmat.2013.02.013
State	Published - 2013
Externally published	Yes

Bibliographical note

Funding Information:
We thank Jie Lian, Yiyang Sun, and Xu Zhang for helpful discussions. We would like to acknowledge the generous financial support from the Defense Threat Reduction Agency (DTRA) Grant No. BRBAA08-C-2-0130 and No. HDTRA1-13-1-0025 , the U.S. Nuclear Regulatory Commission Faculty Development Program under Contract No. NRC-38-08-950, and U.S. Department of Energy (DOE) Nuclear Energy University Program (NEUP) Grant No. DE-NE0000325 .

ASJC Scopus subject areas

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

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10.1016/j.jnucmat.2013.02.013

Cite this

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title = "Axial ratio dependence of the stability of self-interstitials in HCP structures",

abstract = "We investigate the effect of the axial ratio (c/a) on the stability of self-interstitial atoms (SIAs) in hexagonal close-packed crystal structures, using hcp-zirconium as a prototype, through density functional theory based ab initio calculations. The axial ratio is found to dominate the relative stability of SIAs over volumetric strains. We observe that below the ideal value of 1.633, the basal octahedral configuration is the most stable. Above the ideal value, the off-plane SIAs are more stable than in-plane ones.",

author = "Qing Peng and Wei Ji and Hanchen Huang and Suvranu De",

note = "Funding Information: We thank Jie Lian, Yiyang Sun, and Xu Zhang for helpful discussions. We would like to acknowledge the generous financial support from the Defense Threat Reduction Agency (DTRA) Grant No. BRBAA08-C-2-0130 and No. HDTRA1-13-1-0025 , the U.S. Nuclear Regulatory Commission Faculty Development Program under Contract No. NRC-38-08-950, and U.S. Department of Energy (DOE) Nuclear Energy University Program (NEUP) Grant No. DE-NE0000325 . ",

year = "2013",

doi = "10.1016/j.jnucmat.2013.02.013",

language = "English",

volume = "437",

pages = "293--296",

journal = "Journal of Nuclear Materials",

issn = "0022-3115",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Axial ratio dependence of the stability of self-interstitials in HCP structures

AU - Peng, Qing

AU - Ji, Wei

AU - Huang, Hanchen

AU - De, Suvranu

N1 - Funding Information: We thank Jie Lian, Yiyang Sun, and Xu Zhang for helpful discussions. We would like to acknowledge the generous financial support from the Defense Threat Reduction Agency (DTRA) Grant No. BRBAA08-C-2-0130 and No. HDTRA1-13-1-0025 , the U.S. Nuclear Regulatory Commission Faculty Development Program under Contract No. NRC-38-08-950, and U.S. Department of Energy (DOE) Nuclear Energy University Program (NEUP) Grant No. DE-NE0000325 .

PY - 2013

Y1 - 2013

N2 - We investigate the effect of the axial ratio (c/a) on the stability of self-interstitial atoms (SIAs) in hexagonal close-packed crystal structures, using hcp-zirconium as a prototype, through density functional theory based ab initio calculations. The axial ratio is found to dominate the relative stability of SIAs over volumetric strains. We observe that below the ideal value of 1.633, the basal octahedral configuration is the most stable. Above the ideal value, the off-plane SIAs are more stable than in-plane ones.

AB - We investigate the effect of the axial ratio (c/a) on the stability of self-interstitial atoms (SIAs) in hexagonal close-packed crystal structures, using hcp-zirconium as a prototype, through density functional theory based ab initio calculations. The axial ratio is found to dominate the relative stability of SIAs over volumetric strains. We observe that below the ideal value of 1.633, the basal octahedral configuration is the most stable. Above the ideal value, the off-plane SIAs are more stable than in-plane ones.

UR - https://www.scopus.com/pages/publications/84875425318

U2 - 10.1016/j.jnucmat.2013.02.013

DO - 10.1016/j.jnucmat.2013.02.013

M3 - Article

AN - SCOPUS:84875425318

SN - 0022-3115

VL - 437

SP - 293

EP - 296

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

IS - 1-3

ER -

Axial ratio dependence of the stability of self-interstitials in HCP structures

Abstract

Bibliographical note

ASJC Scopus subject areas

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