Predictive modeling of synergistic effects in nanoscale ion track formation

Zarkadoula, Eva; Pakarinen, Olli H.; Xue, Haizhou; Zhang, Yanwen; Weber, William J.

doi:10.1039/C5CP02382C

Title: Predictive modeling of synergistic effects in nanoscale ion track formation

Abstract

Molecular dynamics techniques and the inelastic thermal spike model are used to study the coupled effects of inelastic energy loss due to 21 MeV Ni ion irradiation and pre-existing defects in SrTiO₃. We determine the dependence on pre-existing defect concentration of nanoscale track formation occurring from the synergy between the inelastic energy loss and the pre-existing atomic defects. We show that the nanoscale ion tracks’ size can be controlled by the concentration of pre-existing disorder. This work identifies a major gap in fundamental understanding concerning the role played by defects in electronic energy dissipation and electron–lattice coupling.

Authors:

Zarkadoula, Eva ^[1]; Pakarinen, Olli H. ^[2]; Xue, Haizhou ^[3]; Zhang, Yanwen ^[1]; Weber, William J. ^[4]

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

Publication Date:: Wed Aug 05 00:00:00 EDT 2015

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1213352

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Physical Chemistry Chemical Physics. PCCP

Additional Journal Information:: Journal Volume: 17; Journal Issue: 35; Journal ID: ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; SrTiO3; molecular dynamics; ion track

Citation Formats


                    Zarkadoula, Eva, Pakarinen, Olli H., Xue, Haizhou, Zhang, Yanwen, and Weber, William J. Predictive modeling of synergistic effects in nanoscale ion track formation.  United States: N. p., 2015. 
Web.  doi:10.1039/C5CP02382C.

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                    Zarkadoula, Eva, Pakarinen, Olli H., Xue, Haizhou, Zhang, Yanwen, & Weber, William J. Predictive modeling of synergistic effects in nanoscale ion track formation.  United States.  https://doi.org/10.1039/C5CP02382C

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                    Zarkadoula, Eva, Pakarinen, Olli H., Xue, Haizhou, Zhang, Yanwen, and Weber, William J. Wed .  
"Predictive modeling of synergistic effects in nanoscale ion track formation".  United States.  https://doi.org/10.1039/C5CP02382C.  https://www.osti.gov/servlets/purl/1213352.

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@article{osti_1213352,

  title        = {Predictive modeling of synergistic effects in nanoscale ion track formation},

  author       = {Zarkadoula, Eva and Pakarinen, Olli H. and Xue, Haizhou and Zhang, Yanwen and Weber, William J.},

  abstractNote = {Molecular dynamics techniques and the inelastic thermal spike model are used to study the coupled effects of inelastic energy loss due to 21 MeV Ni ion irradiation and pre-existing defects in SrTiO3. We determine the dependence on pre-existing defect concentration of nanoscale track formation occurring from the synergy between the inelastic energy loss and the pre-existing atomic defects. We show that the nanoscale ion tracks’ size can be controlled by the concentration of pre-existing disorder. This work identifies a major gap in fundamental understanding concerning the role played by defects in electronic energy dissipation and electron–lattice coupling.},

  doi          = {10.1039/C5CP02382C},

  journal      = {Physical Chemistry Chemical Physics. PCCP},

  number       = 35,

  volume       = 17,

  place        = {United States},

  year         = {Wed Aug 05 00:00:00 EDT 2015},

  month        = {Wed Aug 05 00:00:00 EDT 2015}

}

Copy to clipboard

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Works referencing / citing this record:

Synergistic effects of nuclear and electronic energy deposition on damage production in KTaO ₃
journal, July 2018

Jin, Ke; Zhang, Yanwen; Weber, William J.
Materials Research Letters, Vol. 6, Issue 9
DOI: 10.1080/21663831.2018.1495131

Insight into picosecond kinetics of insulator surface under ionizing radiation
journal, January 2020

Rymzhanov, R. A.; O'Connell, J. H.; Janse van Vuuren, A.
Journal of Applied Physics, Vol. 127, Issue 1
DOI: 10.1063/1.5109811

Molecular dynamics simulations of the response of pre-damaged SrTiO ₃ and KTaO ₃ to fast heavy ions
journal, January 2020

Zarkadoula, Eva; Zhang, Yanwen; Weber, William J.
AIP Advances, Vol. 10, Issue 1
DOI: 10.1063/1.5133061

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Title: Predictive modeling of synergistic effects in nanoscale ion track formation

Abstract

Citation Formats

Room-temperature ferroelectricity in strained SrTiO3 journal, August 2004

The radial distribution of dose around the path of a heavy ion in liquid water journal, January 1986

Combined effects of nuclear and electronic energy losses in solids irradiated with a dual-ion beam journal, April 2013

Radiation damage formation in InP, InSb, GaAs, GaP, Ge, and Si due to fast ions journal, August 2008

Synergy of elastic and inelastic energy loss on ion track formation in SrTiO3 journal, January 2015

Experimental determination of track cross-section in Gd3Ga5O12 and comparison to the inelastic thermal spike model applied to several materials journal, August 2005

The role of electronic energy loss in ion beam modification of materials journal, February 2015

Effects of simultaneous displacive and ionizing radiations and of electric field on radiation damage in ionic crystals journal, August 2004

Modelling the effects of electronic excitations in ionic-covalent materials journal, April 2012

Persistent optically induced magnetism in oxygen-deficient strontium titanate journal, March 2014

Thermal conductivity as a metric for the crystalline quality of SrTiO3 epitaxial layers journal, May 2011

The effect of electronic energy loss on irradiation-induced grain growth in nanocrystalline oxides journal, January 2014

Synergy between electronic and nuclear energy losses for color center creation in AlN journal, April 2013

Response of strontium titanate to ion and electron irradiation journal, May 2009

Phase stability and interfacial structures in the SrO–SrTiO 3 system journal, March 1997

Dynamic recovery in silicate-apatite structures under irradiation and implications for long-term immobilization of actinides journal, January 2012

Study of ion beam induced epitaxial crystallization of SrTiO3 journal, April 2000

The structure and chemistry of the TiO2-rich surface of SrTiO3 (001) journal, September 2002

Effect of Growth Induced (Non)Stoichiometry on the Structure, Dielectric Response, and Thermal Conductivity of SrTiO 3 Thin Films journal, December 2011

Highly conductive nanolayers on strontium titanate produced by preferential ion-beam etching journal, July 2005

Competing effects of electronic and nuclear energy loss on microstructural evolution in ionic-covalent materials journal, May 2014

Synergy of nuclear and electronic energy losses in ion-irradiation processes: The case of vitreous silicon dioxide journal, February 2011

High-κ gate dielectrics: Current status and materials properties considerations journal, May 2001

Metallic and Insulating Interfaces of Amorphous SrTiO 3 -Based Oxide Heterostructures journal, September 2011

DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism journal, January 2006

Combined experimental and computational study of the recrystallization process induced by electronic interactions of swift heavy ions with silicon carbide crystals journal, September 2012

Thermal conductivity degradation of ceramic materials due to low temperature, low dose neutron irradiation journal, April 2005

Effect of annealing in processing of strontium titanate thin films by ALD journal, April 2003

Cooperative effect of electronic and nuclear stopping on ion irradiation damage in silica journal, November 2012

Effect of ion irradiation on the thermal conductivity of UO2 and U3O8 epitaxial layers journal, November 2013

Energy deposition by heavy ions: Additivity of kinetic and potential energy contributions in hillock formation on CaF2 journal, July 2014

Synergy of inelastic and elastic energy loss: Temperature effects and electronic stopping power dependence journal, January 2016

On the conflicting roles of ionizing radiation in ceramics journal, May 2002

Electronic transport in doped SrTiO 3 : Conduction mechanisms and potential applications journal, April 2010

Radiation effects in crystalline ceramics for the immobilization of high-level nuclear waste and plutonium journal, June 1998

Perfect Softening of the Ferroelectric Mode in the Isotope-Exchanged Strontium Titanate of SrTi O 3 18 Studied by Light Scattering journal, June 2006

Superconducting Transition Temperatures of Semiconducting SrTi O 3 journal, November 1967

Track creation in SiO2 and BaFe12O19 by swift heavy ions: a thermal spike description journal, August 1996

Damage accumulation and defect relaxation in 4 H − SiC journal, September 2004

Energy deposition by heavy ions: Additivity of kinetic and potential energy contributions in hillock formation on CaF2 text, January 2014

Synergistic effects of nuclear and electronic energy deposition on damage production in KTaO 3 journal, July 2018

Insight into picosecond kinetics of insulator surface under ionizing radiation journal, January 2020

Molecular dynamics simulations of the response of pre-damaged SrTiO 3 and KTaO 3 to fast heavy ions journal, January 2020

Room-temperature ferroelectricity in strained SrTiO₃
journal, August 2004

The radial distribution of dose around the path of a heavy ion in liquid water
journal, January 1986

Combined effects of nuclear and electronic energy losses in solids irradiated with a dual-ion beam
journal, April 2013

Radiation damage formation in InP, InSb, GaAs, GaP, Ge, and Si due to fast ions
journal, August 2008

Synergy of elastic and inelastic energy loss on ion track formation in SrTiO3
journal, January 2015

Experimental determination of track cross-section in Gd3Ga5O12 and comparison to the inelastic thermal spike model applied to several materials
journal, August 2005

The role of electronic energy loss in ion beam modification of materials
journal, February 2015

Effects of simultaneous displacive and ionizing radiations and of electric field on radiation damage in ionic crystals
journal, August 2004

Modelling the effects of electronic excitations in ionic-covalent materials
journal, April 2012

Persistent optically induced magnetism in oxygen-deficient strontium titanate
journal, March 2014

Thermal conductivity as a metric for the crystalline quality of SrTiO3 epitaxial layers
journal, May 2011

The effect of electronic energy loss on irradiation-induced grain growth in nanocrystalline oxides
journal, January 2014

Synergy between electronic and nuclear energy losses for color center creation in AlN
journal, April 2013

Response of strontium titanate to ion and electron irradiation
journal, May 2009

Phase stability and interfacial structures in the SrO–SrTiO ₃ system
journal, March 1997

Dynamic recovery in silicate-apatite structures under irradiation and implications for long-term immobilization of actinides
journal, January 2012

Study of ion beam induced epitaxial crystallization of SrTiO3
journal, April 2000

The structure and chemistry of the TiO2-rich surface of SrTiO3 (001)
journal, September 2002

Effect of Growth Induced (Non)Stoichiometry on the Structure, Dielectric Response, and Thermal Conductivity of SrTiO ₃ Thin Films
journal, December 2011

Highly conductive nanolayers on strontium titanate produced by preferential ion-beam etching
journal, July 2005

Competing effects of electronic and nuclear energy loss on microstructural evolution in ionic-covalent materials
journal, May 2014

Synergy of nuclear and electronic energy losses in ion-irradiation processes: The case of vitreous silicon dioxide
journal, February 2011

High-κ gate dielectrics: Current status and materials properties considerations
journal, May 2001

Metallic and Insulating Interfaces of Amorphous SrTiO ₃ -Based Oxide Heterostructures
journal, September 2011

DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism
journal, January 2006

Combined experimental and computational study of the recrystallization process induced by electronic interactions of swift heavy ions with silicon carbide crystals
journal, September 2012

Thermal conductivity degradation of ceramic materials due to low temperature, low dose neutron irradiation
journal, April 2005

Effect of annealing in processing of strontium titanate thin films by ALD
journal, April 2003

Cooperative effect of electronic and nuclear stopping on ion irradiation damage in silica
journal, November 2012

Effect of ion irradiation on the thermal conductivity of UO2 and U3O8 epitaxial layers
journal, November 2013

Energy deposition by heavy ions: Additivity of kinetic and potential energy contributions in hillock formation on CaF2
journal, July 2014

Synergy of inelastic and elastic energy loss: Temperature effects and electronic stopping power dependence
journal, January 2016

On the conflicting roles of ionizing radiation in ceramics
journal, May 2002

Electronic transport in doped ${SrTiO}_{3}$ : Conduction mechanisms and potential applications
journal, April 2010

Radiation effects in crystalline ceramics for the immobilization of high-level nuclear waste and plutonium
journal, June 1998

Perfect Softening of the Ferroelectric Mode in the Isotope-Exchanged Strontium Titanate of $SrTi {}^{18}O_{3}$ Studied by Light Scattering
journal, June 2006

Superconducting Transition Temperatures of Semiconducting SrTi $O_{3}$
journal, November 1967

Track creation in SiO2 and BaFe12O19 by swift heavy ions: a thermal spike description
journal, August 1996

Damage accumulation and defect relaxation in $4 H − SiC$
journal, September 2004

Energy deposition by heavy ions: Additivity of kinetic and potential energy contributions in hillock formation on CaF2
text, January 2014

Synergistic effects of nuclear and electronic energy deposition on damage production in KTaO ₃
journal, July 2018

Insight into picosecond kinetics of insulator surface under ionizing radiation
journal, January 2020

Molecular dynamics simulations of the response of pre-damaged SrTiO ₃ and KTaO ₃ to fast heavy ions
journal, January 2020