Molecular dynamics simulations of the response of pre-damaged SrTiO3 and KTaO3 to fast heavy ions

Zarkadoula, Eva; Zhang, Yanwen; Weber, William J.

doi:10.1063/1.5133061

Title: Molecular dynamics simulations of the response of pre-damaged SrTiO₃ and KTaO₃ to fast heavy ions

Abstract

We investigate the energy dissipation and track formation due to ion irradiation in SrTiO₃ and KTaO₃. We use molecular dynamics simulations combined with the inelastic thermal spike model to simulate 21 MeV Ni ion irradiation in pristine and predamaged samples. The results are validated against experimental findings, showing that the level of initial disorder affects the electron-phonon interactions and the energy dissipation and deposition to the atoms. It is predicted that the ion track size increases linearly for low disorder levels, while its size saturates for high levels of disorder.

Authors:

^[1];

^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division; Univ. of Tennessee, Knoxville, TN (United States)

Publication Date:: Thu Jan 09 00:00:00 EST 2020

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

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

OSTI Identifier:: 1606842

Alternate Identifier(s):: OSTI ID: 1581844

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: AIP Advances

Additional Journal Information:: Journal Volume: 10; Journal Issue: 1; Journal ID: ISSN 2158-3226

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Molecular dynamics; Materials analysis; Ion beam analysis; Computational physics

Citation Formats


                    Zarkadoula, Eva, Zhang, Yanwen, and Weber, William J. Molecular dynamics simulations of the response of pre-damaged SrTiO3 and KTaO3 to fast heavy ions.  United States: N. p., 2020. 
Web.  doi:10.1063/1.5133061.

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                    Zarkadoula, Eva, Zhang, Yanwen, & Weber, William J. Molecular dynamics simulations of the response of pre-damaged SrTiO3 and KTaO3 to fast heavy ions.  United States.  https://doi.org/10.1063/1.5133061

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                    Zarkadoula, Eva, Zhang, Yanwen, and Weber, William J. Thu .  
"Molecular dynamics simulations of the response of pre-damaged SrTiO3 and KTaO3 to fast heavy ions".  United States.  https://doi.org/10.1063/1.5133061.  https://www.osti.gov/servlets/purl/1606842.

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@article{osti_1606842,

  title        = {Molecular dynamics simulations of the response of pre-damaged SrTiO3 and KTaO3 to fast heavy ions},

  author       = {Zarkadoula, Eva and Zhang, Yanwen and Weber, William J.},

  abstractNote = {We investigate the energy dissipation and track formation due to ion irradiation in SrTiO3 and KTaO3. We use molecular dynamics simulations combined with the inelastic thermal spike model to simulate 21 MeV Ni ion irradiation in pristine and predamaged samples. The results are validated against experimental findings, showing that the level of initial disorder affects the electron-phonon interactions and the energy dissipation and deposition to the atoms. It is predicted that the ion track size increases linearly for low disorder levels, while its size saturates for high levels of disorder.},

  doi          = {10.1063/1.5133061},

  journal      = {AIP Advances},

  number       = 1,

  volume       = 10,

  place        = {United States},

  year         = {Thu Jan 09 00:00:00 EST 2020},

  month        = {Thu Jan 09 00:00:00 EST 2020}

}

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Title: Molecular dynamics simulations of the response of pre-damaged SrTiO3 and KTaO3 to fast heavy ions

Abstract

Citation Formats

Room-temperature ferroelectricity in strained SrTiO3 journal, August 2004

Two regimes of ionization-induced recovery in SrTiO3 under irradiation journal, December 2019

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

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

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

Synergistic effects of nuclear and electronic energy loss in KTaO 3 under ion irradiation journal, January 2017

Thermal properties of cubic KTa1−xNbxO3 crystals journal, February 2008

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

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

Synergistically-enhanced ion track formation in pre-damaged strontium titanate by energetic heavy ions journal, May 2018

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

Structural, electronic and optical properties of cubic SrTiO3 and KTaO3: Ab initio and GW calculations journal, July 2012

Oxygen Stoichiometry Effect on Polar Properties of LaAlO 3 /SrTiO 3 journal, April 2018

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

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

Impact of biaxial compressive strain on the heterostructures of paraelectrics KTaO 3 and SrTiO 3 journal, May 2015

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

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

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Computer simulation of defects in KTaO 3 journal, August 1995

LaTiO 3 /KTaO 3 interfaces: A new two-dimensional electron gas system journal, March 2015

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

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

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A high-resistivity phase induced by swift heavy-ion irradiation of Bi: a probe for thermal spike damage? journal, June 1993

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

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

Title: Molecular dynamics simulations of the response of pre-damaged SrTiO₃ and KTaO₃ to fast heavy ions

Room-temperature ferroelectricity in strained SrTiO₃
journal, August 2004

Two regimes of ionization-induced recovery in SrTiO3 under irradiation
journal, December 2019

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

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

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

Synergistic effects of nuclear and electronic energy loss in KTaO ₃ under ion irradiation
journal, January 2017

Thermal properties of cubic KTa1−xNbxO3 crystals
journal, February 2008

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

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

Synergistically-enhanced ion track formation in pre-damaged strontium titanate by energetic heavy ions
journal, May 2018

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

Structural, electronic and optical properties of cubic SrTiO3 and KTaO3: Ab initio and GW calculations
journal, July 2012

Oxygen Stoichiometry Effect on Polar Properties of LaAlO 3 /SrTiO 3
journal, April 2018

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

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

Impact of biaxial compressive strain on the heterostructures of paraelectrics KTaO 3 and SrTiO 3
journal, May 2015

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

Additive effects of electronic and nuclear energy losses in irradiation-induced amorphization of zircon
journal, December 2015

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

Thermal conductivity of perovskite ferroelectrics
journal, September 2008

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

Computer simulation of defects in KTaO 3
journal, August 1995

LaTiO 3 /KTaO 3 interfaces: A new two-dimensional electron gas system
journal, March 2015

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

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

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

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

The Stopping and Range of Ions in Matter
book, January 1985

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

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

A high-resistivity phase induced by swift heavy-ion irradiation of Bi: a probe for thermal spike damage?
journal, June 1993

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

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