Low energy ion-solid interactions and chemistry effects in a series of pyrochlores

doi:10.1111/jace.14836

Title: Low energy ion-solid interactions and chemistry effects in a series of pyrochlores

Abstract

The effect of chemistry on low energy recoil events was investigated at 10 K for each type of atom in pyrochlores using molecular dynamics simulation. Contour plots of the threshold displacement energy (Ed) in Gd2Zr2O7 have been produced along more than 80 directions for each individual species. The Ed surface for each type of atom in Gd2Zr2O7 is highly anisotropic; Ed of Zr exhibits the largest degree of anisotropy, while that of O8b exhibits the smallest. The recommended values of Ed in Gd2Zr2O7 based on the observed minima are 56, 94 and 25 eV, respectively for Gd, Zr and O. The influence of cation radius on Ed in pyrochlores A2B2O7 (with A-site ranging from Lu3+ to La3+ and B-site ranging from Ti4+ to Ce4+) was also investigated along three directions [100], [110] and [111]. The Ed in pyrochlores strongly depended on the atom type, atom mass, knock-on direction, and lattice position. The defects produced after low energy displacement events included cation antisite defects, cation Frenkel pairs, anion Frenkel pairs, various vacancies and interstitials. Ce doping in pyrochlores may affect the radiation response, because it resulted in drastic changes in cation and anion displacement energies and formation of an unusual typemore »« less

Authors:

Dong, Liyuan ^[1]; Li, Yuhong ^[1]; Devanathan, Ram ^[2]; Setyawan, Wahyu ^[2];

^[3]

School of Nuclear Science and Technology, Lanzhou University, Lanzhou Gansu China
Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland Washington
Department of Nuclear Engineering & Radiological Sciences, University of Michigan, Ann Arbor Michigan

Publication Date:: 2017-04-03

Research Org.:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1373839

Report Number(s):: PNNL-SA-123171
Journal ID: ISSN 0002-7820

DOE Contract Number:: AC05-76RL01830

Resource Type:: Journal Article

Journal Name:: Journal of the American Ceramic Society

Additional Journal Information:: Journal Volume: 100; Journal Issue: 7; Journal ID: ISSN 0002-7820

Publisher:: American Ceramic Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; ceramics; Molecular dynamics simulation; Radiation damage

Citation Formats


                    Dong, Liyuan, Li, Yuhong, Devanathan, Ram, Setyawan, Wahyu, and Gao, Fei. Low energy ion-solid interactions and chemistry effects in a series of pyrochlores.  United States: N. p., 2017. 
        Web.  doi:10.1111/jace.14836.

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                    Dong, Liyuan, Li, Yuhong, Devanathan, Ram, Setyawan, Wahyu, & Gao, Fei. Low energy ion-solid interactions and chemistry effects in a series of pyrochlores.  United States.  doi:10.1111/jace.14836.

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                    Dong, Liyuan, Li, Yuhong, Devanathan, Ram, Setyawan, Wahyu, and Gao, Fei. Mon .  
        "Low energy ion-solid interactions and chemistry effects in a series of pyrochlores".  United States.  doi:10.1111/jace.14836.

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@article{osti_1373839,

  title        = {Low energy ion-solid interactions and chemistry effects in a series of pyrochlores},

  author       = {Dong, Liyuan and Li, Yuhong and Devanathan, Ram and Setyawan, Wahyu and Gao, Fei},

  abstractNote = {The effect of chemistry on low energy recoil events was investigated at 10 K for each type of atom in pyrochlores using molecular dynamics simulation. Contour plots of the threshold displacement energy (Ed) in Gd2Zr2O7 have been produced along more than 80 directions for each individual species. The Ed surface for each type of atom in Gd2Zr2O7 is highly anisotropic; Ed of Zr exhibits the largest degree of anisotropy, while that of O8b exhibits the smallest. The recommended values of Ed in Gd2Zr2O7 based on the observed minima are 56, 94 and 25 eV, respectively for Gd, Zr and O. The influence of cation radius on Ed in pyrochlores A2B2O7 (with A-site ranging from Lu3+ to La3+ and B-site ranging from Ti4+ to Ce4+) was also investigated along three directions [100], [110] and [111]. The Ed in pyrochlores strongly depended on the atom type, atom mass, knock-on direction, and lattice position. The defects produced after low energy displacement events included cation antisite defects, cation Frenkel pairs, anion Frenkel pairs, various vacancies and interstitials. Ce doping in pyrochlores may affect the radiation response, because it resulted in drastic changes in cation and anion displacement energies and formation of an unusual type of anti-site defect. This work demonstrates links between Ed and amorphization resistance.},

  doi          = {10.1111/jace.14836},

  journal      = {Journal of the American Ceramic Society},

  issn         = {0002-7820},

  number       = 7,

  volume       = 100,

  place        = {United States},

  year         = {2017},

  month        = {4}

}

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DOI: 10.1111/jace.14836

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Similar Records

Title: Low energy ion-solid interactions and chemistry effects in a series of pyrochlores

Abstract

Citation Formats

Displacement thresholds in sapphire journal, February 1992

Insights into the radiation response of pyrochlores from calculations of threshold displacement events journal, October 2005

Molecular dynamics simulations of threshold displacement energies in Fe journal, May 2006

Ab initio molecular dynamics simulations of ion–solid interactions in Gd2Zr2O7 and Gd2Ti2O7 journal, January 2013

Defect production in ceramics journal, November 1997

Disorder in Pyrochlore Oxides journal, August 2000

New Thermal Barrier Coatings Based on Pyrochlore/YSZ Double-Layer Systems journal, October 2004

Radiation stability of gadolinium zirconate: A waste form for plutonium disposition journal, December 1999

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides journal, September 1976

Cascade overlap and amorphization in 3 C − SiC : Defect accumulation, topological features, and disordering journal, July 2002

Photoelectrochemical study of lanthanide zirconium oxides, Ln2Zr2O7 (Ln=La, Ce, Nd and Sm) journal, August 2006

Radiation effects in nuclear waste forms for high-level radioactive waste journal, January 1995

Role of cation choice in the radiation tolerance of pyrochlores journal, January 2013

Threshold displacement energies and defect formation energies in Y 2 Ti 2 O 7 journal, September 2010

Ion-beam irradiation of Gd 2 Sn 2 O 7 and Gd 2 Hf 2 O 7 pyrochlore: Bond-type effect journal, May 2004

Ab initio molecular dynamics simulations of low energy recoil events in ceramics journal, July 2011

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

Displacement Thresholds in ZnO journal, January 1972

Molecular-dynamics simulation of threshold displacement energies in zircon journal, October 2009

Radiation-induced amorphization resistance and radiation tolerance in structurally related oxides journal, February 2007

Oxide pyrochlores — A review journal, January 1983

Radiation-induced amorphization of rare-earth titanate pyrochlores journal, October 2003

Radiation Tolerance of Complex Oxides journal, August 2000

Molecular dynamics simulation of displacement cascades in Fe–Cr alloys journal, August 2004

A smooth particle mesh Ewald method journal, November 1995

Nuclear waste disposal—pyrochlore (A2B2O7): Nuclear waste form for the immobilization of plutonium and “minor” actinides journal, June 2004

Ion-irradiation-induced amorphization of La 2 Zr 2 O 7 pyrochlore journal, August 2002

Measured displacement energies of oxygen ions in titanates and zirconates journal, September 2003

Structural dependence of threshold displacement energies in rutile, anatase and brookite TiO2 journal, September 2014

Displacement thresholds in sapphire
journal, February 1992

Insights into the radiation response of pyrochlores from calculations of threshold displacement events
journal, October 2005

Molecular dynamics simulations of threshold displacement energies in Fe
journal, May 2006

Ab initio molecular dynamics simulations of ion–solid interactions in Gd2Zr2O7 and Gd2Ti2O7
journal, January 2013

Defect production in ceramics
journal, November 1997

Disorder in Pyrochlore Oxides
journal, August 2000

New Thermal Barrier Coatings Based on Pyrochlore/YSZ Double-Layer Systems
journal, October 2004

Radiation stability of gadolinium zirconate: A waste form for plutonium disposition
journal, December 1999

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

Cascade overlap and amorphization in $3 C - SiC :$ Defect accumulation, topological features, and disordering
journal, July 2002

Photoelectrochemical study of lanthanide zirconium oxides, Ln2Zr2O7 (Ln=La, Ce, Nd and Sm)
journal, August 2006

Radiation effects in nuclear waste forms for high-level radioactive waste
journal, January 1995

Role of cation choice in the radiation tolerance of pyrochlores
journal, January 2013

Threshold displacement energies and defect formation energies in Y ₂ Ti ₂ O ₇
journal, September 2010

Ion-beam irradiation of Gd ₂ Sn ₂ O ₇ and Gd ₂ Hf ₂ O ₇ pyrochlore: Bond-type effect
journal, May 2004

Ab initio molecular dynamics simulations of low energy recoil events in ceramics
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Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Displacement Thresholds in ZnO
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Molecular-dynamics simulation of threshold displacement energies in zircon
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Radiation-induced amorphization resistance and radiation tolerance in structurally related oxides
journal, February 2007

Oxide pyrochlores — A review
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