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: | , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Physical Society
2011
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| Online Access: | http://hdl.handle.net/1721.1/65864 https://orcid.org/0000-0002-2688-5666 https://orcid.org/0000-0002-2727-0137 |
| Summary: | 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. |
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