| A molecular dynamics study of the role of relative melting temperatures in reactive Ni/Al nanolaminates. | |
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MedLine Citation:
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PMID: 21673392 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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Molecular dynamics (MD) simulations using a recently developed first-principles-based embedded-atom-method (EAM) potential are used to simulate the exothermic alloying reactions of a Ni/Al bilayer initially equilibrated at 1200 K. Simulations are performed in the isobaric-isoenthalpic (NPH) ensemble, which provides insight into the influence of pressure on atomic mixing and the subsequent alloying reaction. For pressures lower than 8 GPa, the mechanism of mixing is the same: as mixing and reaction occur at the interface, the heat generated first melts the Al layer, and subsequent mixing leads to further heat generation after which the Ni layer melts, leading to additional mixing until the alloying reactions are completed. However, for simulations at pressures higher than 8 GPa, the reaction does not occur within the time interval of the simulation. The results will be compared with our previous simulations of a Ni/Al bilayer using a different interatomic potential, which predicts substantially different pressure-dependent melting behavior of the pure components. This comparative study suggests that pressure-dependent melting behavior of components of reactive materials can be used to influence reaction rates and mechanisms. |
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Authors:
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N Scott Weingarten; Betsy M Rice |
Publication Detail:
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Type: JOURNAL ARTICLE Date: 2011-6-15 |
Journal Detail:
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Title: Journal of physics. Condensed matter : an Institute of Physics journal Volume: 23 ISSN: 1361-648X ISO Abbreviation: - Publication Date: 2011 Jun |
Date Detail:
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Created Date: 2011-6-15 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101165248 Medline TA: J Phys Condens Matter Country: - |
Other Details:
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Languages: ENG Pagination: 275701 Citation Subset: - |
Affiliation:
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RDRL-WML-B, Weapons and Materials Research Directorate, Aberdeen Proving Ground, MD 21005-5069, USA. |
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