Pressure effect on stabilities of self-Interstitials in HCP-Zirconium

Qing Peng; Wei Ji; Jie Lian; Xiao Jia Chen; Hanchen Huang; Fei Gao; Suvranu De

doi:10.1038/srep05735

Pressure effect on stabilities of self-Interstitials in HCP-Zirconium

Qing Peng^*, Wei Ji, Jie Lian, Xiao Jia Chen, Hanchen Huang, Fei Gao, Suvranu De

^*Corresponding author for this work

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

19 Scopus citations

Abstract

The self-interstitial atoms (SIAs) mediate the evolution of micro-structures which is crucial in understanding the instabilities of hexagonal close packed (HCP) structures. Taking zirconium as a prototype, we investigate the pressure effect on the stabilities of SIAs using first-principles calculations based on density-functional theory. We found that the pressure greatly affects the stability of the SIAs. The SIAs in basal planes are more stable under pressure. The SIA configuration of the lowest formation energy changes from basal octahedral (BO) to octahedral (O) at a pressure of 21...GPa. The lowest formation enthalpy configuration switches from BO to S (split-dumbbell) at the pressure of 30...GPa. The formation volumes of SIAs decrease monotonically in response to an increase in pressure. Our results reveal that it is important to take pressure effects into account when predicting the micro-structural evolution of HCP structures.

Original language	English
Article number	5735
Journal	Scientific Reports
Volume	4
DOIs	https://doi.org/10.1038/srep05735
State	Published - 18 Jul 2014
Externally published	Yes

Bibliographical note

Funding Information:
Q.P. and S.D. would like to acknowledge the generous financial support from the Defense Threat Reduction Agency (DTRA) Grant # BRBAA08-C-2-0130 and # HDTRA1-13-1-0025. W.J. thanks the U.S. Nuclear Regulatory Commission Faculty Development Program under contract # NRC-38-08-950 and # NRC-38-09-954, and U.S. Department of Energy (DOE) Nuclear Energy University Program (NEUP) Grant # DE-NE0000325 for support of this work. F. Gao is grateful for the support by the US Department of Energy, Office of Nuclear Energy (Nuclear Energy University Program), under Contract DE-AC06-76RLO 1830.

ASJC Scopus subject areas

General

Access to Document

10.1038/srep05735

Cite this

@article{c105a705a2c942d9bc533c68347e9123,

title = "Pressure effect on stabilities of self-Interstitials in HCP-Zirconium",

abstract = "The self-interstitial atoms (SIAs) mediate the evolution of micro-structures which is crucial in understanding the instabilities of hexagonal close packed (HCP) structures. Taking zirconium as a prototype, we investigate the pressure effect on the stabilities of SIAs using first-principles calculations based on density-functional theory. We found that the pressure greatly affects the stability of the SIAs. The SIAs in basal planes are more stable under pressure. The SIA configuration of the lowest formation energy changes from basal octahedral (BO) to octahedral (O) at a pressure of 21...GPa. The lowest formation enthalpy configuration switches from BO to S (split-dumbbell) at the pressure of 30...GPa. The formation volumes of SIAs decrease monotonically in response to an increase in pressure. Our results reveal that it is important to take pressure effects into account when predicting the micro-structural evolution of HCP structures.",

author = "Qing Peng and Wei Ji and Jie Lian and Chen, \{Xiao Jia\} and Hanchen Huang and Fei Gao and Suvranu De",

note = "Funding Information: Q.P. and S.D. would like to acknowledge the generous financial support from the Defense Threat Reduction Agency (DTRA) Grant \# BRBAA08-C-2-0130 and \# HDTRA1-13-1-0025. W.J. thanks the U.S. Nuclear Regulatory Commission Faculty Development Program under contract \# NRC-38-08-950 and \# NRC-38-09-954, and U.S. Department of Energy (DOE) Nuclear Energy University Program (NEUP) Grant \# DE-NE0000325 for support of this work. F. Gao is grateful for the support by the US Department of Energy, Office of Nuclear Energy (Nuclear Energy University Program), under Contract DE-AC06-76RLO 1830.",

year = "2014",

month = jul,

day = "18",

doi = "10.1038/srep05735",

language = "English",

volume = "4",

journal = "Scientific Reports",

issn = "2045-2322",

publisher = "Nature Research",

}

TY - JOUR

T1 - Pressure effect on stabilities of self-Interstitials in HCP-Zirconium

AU - Peng, Qing

AU - Ji, Wei

AU - Lian, Jie

AU - Chen, Xiao Jia

AU - Huang, Hanchen

AU - Gao, Fei

AU - De, Suvranu

N1 - Funding Information: Q.P. and S.D. would like to acknowledge the generous financial support from the Defense Threat Reduction Agency (DTRA) Grant # BRBAA08-C-2-0130 and # HDTRA1-13-1-0025. W.J. thanks the U.S. Nuclear Regulatory Commission Faculty Development Program under contract # NRC-38-08-950 and # NRC-38-09-954, and U.S. Department of Energy (DOE) Nuclear Energy University Program (NEUP) Grant # DE-NE0000325 for support of this work. F. Gao is grateful for the support by the US Department of Energy, Office of Nuclear Energy (Nuclear Energy University Program), under Contract DE-AC06-76RLO 1830.

PY - 2014/7/18

Y1 - 2014/7/18

N2 - The self-interstitial atoms (SIAs) mediate the evolution of micro-structures which is crucial in understanding the instabilities of hexagonal close packed (HCP) structures. Taking zirconium as a prototype, we investigate the pressure effect on the stabilities of SIAs using first-principles calculations based on density-functional theory. We found that the pressure greatly affects the stability of the SIAs. The SIAs in basal planes are more stable under pressure. The SIA configuration of the lowest formation energy changes from basal octahedral (BO) to octahedral (O) at a pressure of 21...GPa. The lowest formation enthalpy configuration switches from BO to S (split-dumbbell) at the pressure of 30...GPa. The formation volumes of SIAs decrease monotonically in response to an increase in pressure. Our results reveal that it is important to take pressure effects into account when predicting the micro-structural evolution of HCP structures.

AB - The self-interstitial atoms (SIAs) mediate the evolution of micro-structures which is crucial in understanding the instabilities of hexagonal close packed (HCP) structures. Taking zirconium as a prototype, we investigate the pressure effect on the stabilities of SIAs using first-principles calculations based on density-functional theory. We found that the pressure greatly affects the stability of the SIAs. The SIAs in basal planes are more stable under pressure. The SIA configuration of the lowest formation energy changes from basal octahedral (BO) to octahedral (O) at a pressure of 21...GPa. The lowest formation enthalpy configuration switches from BO to S (split-dumbbell) at the pressure of 30...GPa. The formation volumes of SIAs decrease monotonically in response to an increase in pressure. Our results reveal that it is important to take pressure effects into account when predicting the micro-structural evolution of HCP structures.

UR - https://www.scopus.com/pages/publications/84904624804

U2 - 10.1038/srep05735

DO - 10.1038/srep05735

M3 - Article

AN - SCOPUS:84904624804

SN - 2045-2322

VL - 4

JO - Scientific Reports

JF - Scientific Reports

M1 - 5735

ER -

Pressure effect on stabilities of self-Interstitials in HCP-Zirconium

Abstract

Bibliographical note

ASJC Scopus subject areas

Access to Document

Fingerprint

Cite this