Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo

Liu, Bin; Yuan, Fenglin; Jin, Ke; Zhang, Yanwen; Weber, William J.

doi:10.1088/0953-8984/27/43/435006

Title: Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo

Abstract

Low-energy recoil events in pure Ni and the equiatomic NiCo alloy are studied using ab initio molecular dynamics simulations. We found that the threshold displacement energies are strongly dependent on orientation and weakly dependent on composition. The minimum threshold displacement energies are along the [1 1 0] direction in both pure Ni and the NiCo alloy. Compared to pure Ni, the threshold displacement energies increase slightly in the NiCo alloy due to stronger bonds in the alloy, irrespective of the element type of the PKA. A single Ni interstitial occupying the center of a tetrahedron formed by four Ni atoms and a <1 0 0> split interstitial is produced in pure Ni by the recoils, while only the <1 0 0> split interstitial is formed in the NiCo alloy. Compared to the replacement sequences in pure Ni, anti-site defect sequences are observed in the alloy, which have high efficiency for both producing defects and transporting energy outside of the cascade core. These results provide insights into energy transfer processes occurring in equiatomic alloys under irradiation.

Authors:

Liu, Bin ^[1]; Yuan, Fenglin ^[1]; Jin, Ke ^[2]; Zhang, Yanwen ^[2]; Weber, William J. ^[2]

Univ. of Tennessee, Knoxville, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Tue Oct 06 00:00:00 EDT 2015

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1265767

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physics. Condensed Matter

Additional Journal Information:: Journal Volume: 27; Journal Issue: 43; Related Information: EDDE partners with Oak Ridge National Laboratory (lead); Lawrence Livermore National Laboratory; University of Michigan; University of Tennessee; University of Wisconsin; University of Wyoming; Virginia Tech; Journal ID: ISSN 0953-8984

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ab initio molecular dynamics; Ni; NiCo; displacement energies

Citation Formats


                    Liu, Bin, Yuan, Fenglin, Jin, Ke, Zhang, Yanwen, and Weber, William J. Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo.  United States: N. p., 2015. 
Web.  doi:10.1088/0953-8984/27/43/435006.

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                    Liu, Bin, Yuan, Fenglin, Jin, Ke, Zhang, Yanwen, & Weber, William J. Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo.  United States.  https://doi.org/10.1088/0953-8984/27/43/435006

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                    Liu, Bin, Yuan, Fenglin, Jin, Ke, Zhang, Yanwen, and Weber, William J. Tue .  
"Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo".  United States.  https://doi.org/10.1088/0953-8984/27/43/435006.  https://www.osti.gov/servlets/purl/1265767.

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@article{osti_1265767,

  title        = {Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo},

  author       = {Liu, Bin and Yuan, Fenglin and Jin, Ke and Zhang, Yanwen and Weber, William J.},

  abstractNote = {Low-energy recoil events in pure Ni and the equiatomic NiCo alloy are studied using ab initio molecular dynamics simulations. We found that the threshold displacement energies are strongly dependent on orientation and weakly dependent on composition. The minimum threshold displacement energies are along the [1 1 0] direction in both pure Ni and the NiCo alloy. Compared to pure Ni, the threshold displacement energies increase slightly in the NiCo alloy due to stronger bonds in the alloy, irrespective of the element type of the PKA. A single Ni interstitial occupying the center of a tetrahedron formed by four Ni atoms and a <1 0 0> split interstitial is produced in pure Ni by the recoils, while only the <1 0 0> split interstitial is formed in the NiCo alloy. Compared to the replacement sequences in pure Ni, anti-site defect sequences are observed in the alloy, which have high efficiency for both producing defects and transporting energy outside of the cascade core. These results provide insights into energy transfer processes occurring in equiatomic alloys under irradiation.},

  doi          = {10.1088/0953-8984/27/43/435006},

  journal      = {Journal of Physics. Condensed Matter},

  number       = 43,

  volume       = 27,

  place        = {United States},

  year         = {Tue Oct 06 00:00:00 EDT 2015},

  month        = {Tue Oct 06 00:00:00 EDT 2015}

}

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Works referencing / citing this record:

Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys
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Title: Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo

Abstract

Citation Formats

Computer simulation of threshold displacement events in alloys journal, October 1993

Comparison of point-defect clustering in irradiated CeO2 and UO2: A unified view from molecular dynamics simulations and experiments journal, November 2011

Displacement Cascades in Metals journal, January 1992

Temperature dependence of the mechanical properties of equiatomic solid solution alloys with face-centered cubic crystal structures journal, December 2014

Lattice thermal conductivity of multi-component alloys journal, November 2015

Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys journal, October 2015

Point defect evolution in Ni, NiFe and NiCr alloys from atomistic simulations and irradiation experiments journal, October 2015

MeV electron-irradiation-induced structural change in the bcc phase of Zr–Hf–Nb alloy with an approximately equiatomic ratio journal, July 2013

Irradiation Resistance of Multicomponent Alloys journal, September 2013

Perspectives on radiation effects in nickel-base alloys for applications in advanced reactors journal, July 2009

Damage assessment in structural metallic materials for advanced nuclear plants journal, February 2010

Mechanical Properties and Defective Effects of 316LN Stainless Steel by First-Principles Simulations journal, November 2011

Destruction of chemical agent simulants in a supercritical water oxidation bench-scale reactor journal, August 2007

Dynamic strain ageing of an austenitic superalloy—Temperature and strain rate effects journal, February 2008

Creep deformation of Alloys 617 and 276 at 750–950°C journal, September 2009

TEM Characterization of Self-ion Irradiation Damage in Nickel-base Alloy C-276 at Elevated Temperature journal, November 2012

Irradiation damage in nickel and iron in a high-voltage electron microscope and threshold energy determination journal, March 1971

Displacement threshold energies in Ni(Al) solid solutions and in Ni3Al journal, January 1994

Point-defect and threshold displacement energies in Ni 3 Al II. Events at the displacement threshold journal, February 1993

The primary damage state in fcc, bcc and hcp metals as seen in molecular dynamics simulations journal, January 2000

Ab initio molecular dynamics simulations of low-energy recoil events in ThO 2 , CeO 2 , and ZrO 2 journal, August 2012

Ab initio molecular dynamics calculations of threshold displacement energies in silicon carbide journal, October 2005

Defect-Enhanced Charge Transfer by Ion-Solid Interactions in SiC using Large-Scale Ab Initio Molecular Dynamics Simulations journal, July 2009

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Generalized Gradient Approximation Made Simple journal, October 1996

Special points for Brillouin-zone integrations journal, June 1976

On the nickel-rich nickel-germanium solid solution journal, August 1989

The Co−Ni (Cobalt-Nickel) system journal, December 1983

Determination of displacement threshold energies in pure Ti and in γ-TiAl alloys by electron irradiation journal, October 1999

Nanoscale phase separation in a fcc-based CoCrCuFeNiAl0.5 high-entropy alloy journal, February 2015

Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys journal, July 2017

Ab initio molecular dynamics simulations of AlN responding to low energy particle radiation journal, January 2018

Computer simulation of threshold displacement events in alloys
journal, October 1993

Comparison of point-defect clustering in irradiated CeO2 and UO2: A unified view from molecular dynamics simulations and experiments
journal, November 2011

Displacement Cascades in Metals
journal, January 1992

Temperature dependence of the mechanical properties of equiatomic solid solution alloys with face-centered cubic crystal structures
journal, December 2014

Lattice thermal conductivity of multi-component alloys
journal, November 2015

Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys
journal, October 2015

Point defect evolution in Ni, NiFe and NiCr alloys from atomistic simulations and irradiation experiments
journal, October 2015

MeV electron-irradiation-induced structural change in the bcc phase of Zr–Hf–Nb alloy with an approximately equiatomic ratio
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Irradiation Resistance of Multicomponent Alloys
journal, September 2013

Perspectives on radiation effects in nickel-base alloys for applications in advanced reactors
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Damage assessment in structural metallic materials for advanced nuclear plants
journal, February 2010

Mechanical Properties and Defective Effects of 316LN Stainless Steel by First-Principles Simulations
journal, November 2011

Destruction of chemical agent simulants in a supercritical water oxidation bench-scale reactor
journal, August 2007

Dynamic strain ageing of an austenitic superalloy—Temperature and strain rate effects
journal, February 2008

Creep deformation of Alloys 617 and 276 at 750–950°C
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TEM Characterization of Self-ion Irradiation Damage in Nickel-base Alloy C-276 at Elevated Temperature
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Irradiation damage in nickel and iron in a high-voltage electron microscope and threshold energy determination
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Displacement threshold energies in Ni(Al) solid solutions and in Ni3Al
journal, January 1994

Point-defect and threshold displacement energies in Ni ₃ Al II. Events at the displacement threshold
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The primary damage state in fcc, bcc and hcp metals as seen in molecular dynamics simulations
journal, January 2000

Ab initio molecular dynamics simulations of low-energy recoil events in ThO $_{2}$ , CeO $_{2}$ , and ZrO $_{2}$
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Defect-Enhanced Charge Transfer by Ion-Solid Interactions in SiC using Large-Scale Ab Initio Molecular Dynamics Simulations
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From ultrasoft pseudopotentials to the projector augmented-wave method
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journal, June 1976

On the nickel-rich nickel-germanium solid solution
journal, August 1989

The Co−Ni (Cobalt-Nickel) system
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Determination of displacement threshold energies in pure Ti and in γ-TiAl alloys by electron irradiation
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Nanoscale phase separation in a fcc-based CoCrCuFeNiAl0.5 high-entropy alloy
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Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys
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