Adaptive-boost molecular dynamics simulation of carbon diffusion in iron
We have developed an accelerated molecular dynamics (MD) method to model atomic-scale rare events. In this method, a smooth histogram of collective variables is first estimated by canonical ensemble molecular dynamics calculations, and then a temperature-dependent boost potential is iteratively cons...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
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American Physical Society
2012
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| Online Access: | http://hdl.handle.net/1721.1/71589 https://orcid.org/0000-0002-7841-8058 |
| _version_ | 1811081340399910912 |
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| author | Ishii, Akio Ogata, Shigenobu Kimizuka, Hajime Li, Ju |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Ishii, Akio Ogata, Shigenobu Kimizuka, Hajime Li, Ju |
| author_sort | Ishii, Akio |
| collection | MIT |
| description | We have developed an accelerated molecular dynamics (MD) method to model atomic-scale rare events. In this method, a smooth histogram of collective variables is first estimated by canonical ensemble molecular dynamics calculations, and then a temperature-dependent boost potential is iteratively constructed to accelerate the MD simulation. This method not only allows us to observe the rare events but also to evaluate the profile of free energy and trial frequency along the reaction coordinate. We employed this method to study carbon diffusion in bcc iron and evaluated carbon's temperature-dependent diffusivity. The obtained diffusivities agree well with the experimental measurements. Even at low temperature for which, to the best of our knowledge, no experimental data are available, the diffusivity can be evaluated accurately. Additionally, we study carbon diffusion inside the edge dislocation core in bcc iron, and demonstrate the applicability of the method to rare events on a rugged free-energy surface. |
| first_indexed | 2024-09-23T11:45:13Z |
| format | Article |
| id | mit-1721.1/71589 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T11:45:13Z |
| publishDate | 2012 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/715892022-09-27T21:39:59Z Adaptive-boost molecular dynamics simulation of carbon diffusion in iron Ishii, Akio Ogata, Shigenobu Kimizuka, Hajime Li, Ju Massachusetts Institute of Technology. Department of Materials Science and Engineering Massachusetts Institute of Technology. Department of Nuclear Science and Engineering Li, Ju Li, Ju We have developed an accelerated molecular dynamics (MD) method to model atomic-scale rare events. In this method, a smooth histogram of collective variables is first estimated by canonical ensemble molecular dynamics calculations, and then a temperature-dependent boost potential is iteratively constructed to accelerate the MD simulation. This method not only allows us to observe the rare events but also to evaluate the profile of free energy and trial frequency along the reaction coordinate. We employed this method to study carbon diffusion in bcc iron and evaluated carbon's temperature-dependent diffusivity. The obtained diffusivities agree well with the experimental measurements. Even at low temperature for which, to the best of our knowledge, no experimental data are available, the diffusivity can be evaluated accurately. Additionally, we study carbon diffusion inside the edge dislocation core in bcc iron, and demonstrate the applicability of the method to rare events on a rugged free-energy surface. Japan Society for the Promotion of Science (Grant-in-Aid for Scientific Research (B), 20360055) Japan Society for the Promotion of Science (Grant-in-Aid for Scientific Research (A), 23246025) Japan Society for the Promotion of Science (Scientific Research on Innovative Area, 22102003) Japan Society for the Promotion of Science (Challenging Exploratory Research, 22656030) Japan Society for the Promotion of Science (CollaborativeResearch Based on Industrial Demand (Heterogeneous Structure Control)) National Science Foundation (U.S.) (Grant No. CMMI- 0728069) National Science Foundation (U.S.) (Grant No. DMR-1008104) National Science Foundation (U.S.) (No. DMR-1120901) United States. Air Force Office of Scientific Research (AFOSR Grant No. FA9550-08-1-0325) 2012-07-12T14:28:50Z 2012-07-12T14:28:50Z 2012-02 2011-12 Article http://purl.org/eprint/type/JournalArticle 1098-0121 1550-235X http://hdl.handle.net/1721.1/71589 Ishii, Akio et al. “Adaptive-boost Molecular Dynamics Simulation of Carbon Diffusion in Iron.” Physical Review B 85.6 (2012): [7 pages]. ©2012 American Physical Society. https://orcid.org/0000-0002-7841-8058 en_US http://dx.doi.org/10.1103/PhysRevB.85.064303 Physical Review B 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 | Ishii, Akio Ogata, Shigenobu Kimizuka, Hajime Li, Ju Adaptive-boost molecular dynamics simulation of carbon diffusion in iron |
| title | Adaptive-boost molecular dynamics simulation of carbon diffusion in iron |
| title_full | Adaptive-boost molecular dynamics simulation of carbon diffusion in iron |
| title_fullStr | Adaptive-boost molecular dynamics simulation of carbon diffusion in iron |
| title_full_unstemmed | Adaptive-boost molecular dynamics simulation of carbon diffusion in iron |
| title_short | Adaptive-boost molecular dynamics simulation of carbon diffusion in iron |
| title_sort | adaptive boost molecular dynamics simulation of carbon diffusion in iron |
| url | http://hdl.handle.net/1721.1/71589 https://orcid.org/0000-0002-7841-8058 |
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