Discovering mechanisms relevant for radiation damage evolution

doi:10.1016/j.commatsci.2018.01.052

Title: Discovering mechanisms relevant for radiation damage evolution

Abstract

he response of a material to irradiation is a consequence of the kinetic evolution of defects produced during energetic damage events. Thus, accurate predictions of radiation damage evolution require knowing the atomic scale mechanisms associated with those defects. Atomistic simulations are a key tool in providing insight into the types of mechanisms possible. Further, by extending the time scale beyond what is achievable with conventional molecular dynamics, even greater insight can be obtained. Here, we provide examples in which such simulations have revealed new kinetic mechanisms that were not obvious before performing the simulations. We also demonstrate, through the coupling with higher level models, how those mechanisms impact experimental observables in irradiated materials. Lastly, we discuss the importance of these types of simulations in the context of predicting material behavior.

Authors:

^[1];

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Publication Date:: 2018-02-22

Research Org.:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE Office of Science (SC). Basic Energy Sciences (BES) (SC-22)

OSTI Identifier:: 1440496

Report Number(s):: LA-UR-18-21071
Journal ID: ISSN 0927-0256; TRN: US1900756

Grant/Contract Number:: AC52-06NA25396

Resource Type:: Accepted Manuscript

Journal Name:: Computational Materials Science

Additional Journal Information:: Journal Volume: 147; Journal Issue: C; Journal ID: ISSN 0927-0256

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Reactions; Kinetics; Long time scales; Radiation damage

Citation Formats


                    Uberuaga, Blas Pedro, Martinez, Enrique Saez, Perez, Danny, and Voter, Arthur Ford. Discovering mechanisms relevant for radiation damage evolution.  United States: N. p., 2018. 
        Web.  doi:10.1016/j.commatsci.2018.01.052.

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                    Uberuaga, Blas Pedro, Martinez, Enrique Saez, Perez, Danny, & Voter, Arthur Ford. Discovering mechanisms relevant for radiation damage evolution.  United States.  doi:10.1016/j.commatsci.2018.01.052.

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                    Uberuaga, Blas Pedro, Martinez, Enrique Saez, Perez, Danny, and Voter, Arthur Ford. Thu .  
        "Discovering mechanisms relevant for radiation damage evolution".  United States.  doi:10.1016/j.commatsci.2018.01.052.  https://www.osti.gov/servlets/purl/1440496.

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@article{osti_1440496,

  title        = {Discovering mechanisms relevant for radiation damage evolution},

  author       = {Uberuaga, Blas Pedro and Martinez, Enrique Saez and Perez, Danny and Voter, Arthur Ford},

  abstractNote = {he response of a material to irradiation is a consequence of the kinetic evolution of defects produced during energetic damage events. Thus, accurate predictions of radiation damage evolution require knowing the atomic scale mechanisms associated with those defects. Atomistic simulations are a key tool in providing insight into the types of mechanisms possible. Further, by extending the time scale beyond what is achievable with conventional molecular dynamics, even greater insight can be obtained. Here, we provide examples in which such simulations have revealed new kinetic mechanisms that were not obvious before performing the simulations. We also demonstrate, through the coupling with higher level models, how those mechanisms impact experimental observables in irradiated materials. Lastly, we discuss the importance of these types of simulations in the context of predicting material behavior.},

  doi          = {10.1016/j.commatsci.2018.01.052},

  journal      = {Computational Materials Science},

  number       = C,

  volume       = 147,

  place        = {United States},

  year         = {2018},

  month        = {2}

}

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Journal Article:

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DOI: 10.1016/j.commatsci.2018.01.052

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Figures / Tables:

Figure 1: Three accelerated molecular dynamics methods have been developed to extend the time scale of atomistic simulations. While the goal is the same, the premise behind each method differs.

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