Bayesian Inference of Atomic Diffusivity in a Binary Ni/Al System Based on Molecular Dynamics
This work focuses on characterizing the integral features of atomic diffusion in Ni/Al nanolaminates based on molecular dynamics (MD) computations. Attention is focused on the simplified problem of extracting the diffusivity, D, in an isothermal system at high temperature. To this end, a mixing m...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | en_US |
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Society for Industrial and Applied Mathematics
2011
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| Online Access: | http://hdl.handle.net/1721.1/65861 https://orcid.org/0000-0001-8242-3290 |
| _version_ | 1826203690178969600 |
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| author | Rizzi, F. Salloum, M. Marzouk, Youssef M. Xu, R.-G. Falk, M. L. Weihs, T. P. Fritz, G. Knio, O. M. |
| author2 | Massachusetts Institute of Technology. Department of Aeronautics and Astronautics |
| author_facet | Massachusetts Institute of Technology. Department of Aeronautics and Astronautics Rizzi, F. Salloum, M. Marzouk, Youssef M. Xu, R.-G. Falk, M. L. Weihs, T. P. Fritz, G. Knio, O. M. |
| author_sort | Rizzi, F. |
| collection | MIT |
| description | This work focuses on characterizing the integral features of atomic diffusion in Ni/Al
nanolaminates based on molecular dynamics (MD) computations. Attention is focused on the simplified
problem of extracting the diffusivity, D, in an isothermal system at high temperature. To this
end, a mixing measure theory is developed that relies on analyzing the moments of the cumulative
distribution functions (CDFs) of the constituents. The mixing measures obtained from replica simulations
are exploited in a Bayesian inference framework, based on contrasting these measures with
corresponding moments of a dimensionless concentration evolving according to a Fickian process.
The noise inherent in the MD simulations is described as a Gaussian process, and this hypothesis is
verified both a priori and using a posterior predictive check. Computed values of D for an initially
unmixed system rapidly heated to 1500 K are found to be consistent with experimental correlation
for diffusion of Ni into molten Al. On the contrary, large discrepancies with experimental predictions
are observed when D is estimated based on large-time mean-square displacement (MSD) analysis,
and when it is evaluated using the Arrhenius correlation calibrated against experimental measurements
of self-propagating front velocities. Implications are finally drawn regarding extension of the
present work and potential refinement of continuum modeling approaches. |
| first_indexed | 2024-09-23T12:41:47Z |
| format | Article |
| id | mit-1721.1/65861 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T12:41:47Z |
| publishDate | 2011 |
| publisher | Society for Industrial and Applied Mathematics |
| record_format | dspace |
| spelling | mit-1721.1/658612022-10-01T10:31:51Z Bayesian Inference of Atomic Diffusivity in a Binary Ni/Al System Based on Molecular Dynamics Rizzi, F. Salloum, M. Marzouk, Youssef M. Xu, R.-G. Falk, M. L. Weihs, T. P. Fritz, G. Knio, O. M. Massachusetts Institute of Technology. Department of Aeronautics and Astronautics Marzouk, Youssef M. Marzouk, Youssef M. This work focuses on characterizing the integral features of atomic diffusion in Ni/Al nanolaminates based on molecular dynamics (MD) computations. Attention is focused on the simplified problem of extracting the diffusivity, D, in an isothermal system at high temperature. To this end, a mixing measure theory is developed that relies on analyzing the moments of the cumulative distribution functions (CDFs) of the constituents. The mixing measures obtained from replica simulations are exploited in a Bayesian inference framework, based on contrasting these measures with corresponding moments of a dimensionless concentration evolving according to a Fickian process. The noise inherent in the MD simulations is described as a Gaussian process, and this hypothesis is verified both a priori and using a posterior predictive check. Computed values of D for an initially unmixed system rapidly heated to 1500 K are found to be consistent with experimental correlation for diffusion of Ni into molten Al. On the contrary, large discrepancies with experimental predictions are observed when D is estimated based on large-time mean-square displacement (MSD) analysis, and when it is evaluated using the Arrhenius correlation calibrated against experimental measurements of self-propagating front velocities. Implications are finally drawn regarding extension of the present work and potential refinement of continuum modeling approaches. United States. Dept. of Energy. Division of Materials Sciences and Engineering (Award DE-SC0002509) United States. Dept. of Energy. Office of Advanced Scientific Computing Research (Award DE-SC0002506) United States. Office of Naval Research (Award N00014-07-1-0740) United States. Dept. of Energy. Office of Advanced Scientific Computing Research (Contract agreement 971321) Sandia National Laboratories 2011-09-15T21:16:42Z 2011-09-15T21:16:42Z 2011-03 2010-08 Article http://purl.org/eprint/type/JournalArticle 1540-3459 1540-3467 http://hdl.handle.net/1721.1/65861 Rizzi, F. et al. “Bayesian Inference of Atomic Diffusivity in a Binary Ni/Al System Based on Molecular Dynamics.” Multiscale Modeling & Simulation 9.1 (2011) : 486. © 2011 Society for Industrial and Applied Mathematics https://orcid.org/0000-0001-8242-3290 en_US http://dx.doi.org/10.1137/10080590x Multiscale Modeling and Simulation 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 Society for Industrial and Applied Mathematics SIAM |
| spellingShingle | Rizzi, F. Salloum, M. Marzouk, Youssef M. Xu, R.-G. Falk, M. L. Weihs, T. P. Fritz, G. Knio, O. M. Bayesian Inference of Atomic Diffusivity in a Binary Ni/Al System Based on Molecular Dynamics |
| title | Bayesian Inference of Atomic Diffusivity in a Binary Ni/Al System Based on Molecular Dynamics |
| title_full | Bayesian Inference of Atomic Diffusivity in a Binary Ni/Al System Based on Molecular Dynamics |
| title_fullStr | Bayesian Inference of Atomic Diffusivity in a Binary Ni/Al System Based on Molecular Dynamics |
| title_full_unstemmed | Bayesian Inference of Atomic Diffusivity in a Binary Ni/Al System Based on Molecular Dynamics |
| title_short | Bayesian Inference of Atomic Diffusivity in a Binary Ni/Al System Based on Molecular Dynamics |
| title_sort | bayesian inference of atomic diffusivity in a binary ni al system based on molecular dynamics |
| url | http://hdl.handle.net/1721.1/65861 https://orcid.org/0000-0001-8242-3290 |
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