Mechanism of Void Nucleation and Growth in bcc Fe: Atomistic Simulations Experimental Time Scales
Evolution of small-vacancy clusters in bcc Fe is simulated using a multiscale approach coupling an atomistic activation-relaxation method for sampling transition-state pathways with environment-dependent reaction coordinate calculations and a kinetic Monte Carlo simulation to reach time scales on th...
| Main Authors: | , , , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Physical Society
2011
|
| Online Access: | http://hdl.handle.net/1721.1/65864 https://orcid.org/0000-0002-2688-5666 https://orcid.org/0000-0002-2727-0137 |
| _version_ | 1826194036620263424 |
|---|---|
| author | Fan, Yue Kushima, Akihiro Yip, Sidney Yildiz, Bilge |
| author2 | Massachusetts Institute of Technology. Department of Nuclear Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Nuclear Science and Engineering Fan, Yue Kushima, Akihiro Yip, Sidney Yildiz, Bilge |
| author_sort | Fan, Yue |
| collection | MIT |
| description | Evolution of small-vacancy clusters in bcc Fe is simulated using a multiscale approach coupling an atomistic activation-relaxation method for sampling transition-state pathways with environment-dependent reaction coordinate calculations and a kinetic Monte Carlo simulation to reach time scales on the order of ~10[superscript 4] s. Under vacancy-supersaturated condition, di- and trivacancy clusters form and grow by coalescence (Ostwald ripening). For cluster size greater than four we find a transition temperature of 150 °C for accelerated cluster growth, as observed in positron annihilation spectroscopy experiments. Implications for the mechanism of stage-IV radiation-damage-recovery kinetics are discussed. |
| first_indexed | 2024-09-23T09:49:30Z |
| format | Article |
| id | mit-1721.1/65864 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T09:49:30Z |
| publishDate | 2011 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/658642022-09-30T17:04:36Z Mechanism of Void Nucleation and Growth in bcc Fe: Atomistic Simulations Experimental Time Scales Fan, Yue Kushima, Akihiro Yip, Sidney Yildiz, Bilge Massachusetts Institute of Technology. Department of Nuclear Science and Engineering Yildiz, Bilge Fan, Yue Kushima, Akihiro Yip, Sidney Yildiz, Bilge Evolution of small-vacancy clusters in bcc Fe is simulated using a multiscale approach coupling an atomistic activation-relaxation method for sampling transition-state pathways with environment-dependent reaction coordinate calculations and a kinetic Monte Carlo simulation to reach time scales on the order of ~10[superscript 4] s. Under vacancy-supersaturated condition, di- and trivacancy clusters form and grow by coalescence (Ostwald ripening). For cluster size greater than four we find a transition temperature of 150 °C for accelerated cluster growth, as observed in positron annihilation spectroscopy experiments. Implications for the mechanism of stage-IV radiation-damage-recovery kinetics are discussed. Nuclear Regulatory Commission Young Faculty Grant United States. Dept. of Energy (contract DE-AC05-00OR22725) (Consortium for Advanced Simulation of Light Water Reactors, an Energy Innovation Hub for Modeling and Simulation of Nuclear Reactors) 2011-09-16T15:22:45Z 2011-09-16T15:22:45Z 2011-03 2011-01 Article http://purl.org/eprint/type/JournalArticle 0031-9007 http://hdl.handle.net/1721.1/65864 Fan, Yue et al. “Mechanism of Void Nucleation and Growth in Bcc Fe: Atomistic Simulations at Experimental Time Scales.” Physical Review Letters 106.12 (2011) © 2011 American Physical Society https://orcid.org/0000-0002-2688-5666 https://orcid.org/0000-0002-2727-0137 en_US http://dx.doi.org/10.1103/PhysRevLett.106.125501 Physical Review Letters Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society APS |
| spellingShingle | Fan, Yue Kushima, Akihiro Yip, Sidney Yildiz, Bilge Mechanism of Void Nucleation and Growth in bcc Fe: Atomistic Simulations Experimental Time Scales |
| title | Mechanism of Void Nucleation and Growth in bcc Fe: Atomistic Simulations Experimental Time Scales |
| title_full | Mechanism of Void Nucleation and Growth in bcc Fe: Atomistic Simulations Experimental Time Scales |
| title_fullStr | Mechanism of Void Nucleation and Growth in bcc Fe: Atomistic Simulations Experimental Time Scales |
| title_full_unstemmed | Mechanism of Void Nucleation and Growth in bcc Fe: Atomistic Simulations Experimental Time Scales |
| title_short | Mechanism of Void Nucleation and Growth in bcc Fe: Atomistic Simulations Experimental Time Scales |
| title_sort | mechanism of void nucleation and growth in bcc fe atomistic simulations experimental time scales |
| url | http://hdl.handle.net/1721.1/65864 https://orcid.org/0000-0002-2688-5666 https://orcid.org/0000-0002-2727-0137 |
| work_keys_str_mv | AT fanyue mechanismofvoidnucleationandgrowthinbccfeatomisticsimulationsexperimentaltimescales AT kushimaakihiro mechanismofvoidnucleationandgrowthinbccfeatomisticsimulationsexperimentaltimescales AT yipsidney mechanismofvoidnucleationandgrowthinbccfeatomisticsimulationsexperimentaltimescales AT yildizbilge mechanismofvoidnucleationandgrowthinbccfeatomisticsimulationsexperimentaltimescales |