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- Publisher Website: 10.1557/JMR.1989.0062
- Scopus: eid_2-s2.0-0024302637
- WOS: WOS:A1989R875100010
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Article: Computer simulation on surfaces and [001] symmetric tilt grain boundaries in Ni, Al, and Ni3 Al
Title | Computer simulation on surfaces and [001] symmetric tilt grain boundaries in Ni, Al, and Ni<inf>3</inf>Al |
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Authors | |
Issue Date | 1989 |
Citation | Journal of Materials Research, 1989, v. 4, n. 1, p. 62-77 How to Cite? |
Abstract | We have used “local volume” (embedded atom) type potentials to study the surfaces and grain boundaries of Ni, Al, and Ni3Al. The simulations show that with appropriately fit potentials, the surface and grain boundary structure can be realistically calculated. The surface rippling and relaxation show good agreement with experiments. The energies of most surfaces and grain boundaries also agree with existing data. The structural unit model for grain boundaries in Ni3Al shows the same generic units as in pure metals, but with large variations due to distortions and multiplicity. The utility of the structural unit model is thus more limited for alloys. The grain boundary energies were found to be the highest for Al-rich Ni3Al grain boundaries, and depend significantly on the local composition of the grain boundary. The cusps in the grain boundary energy as a function of misorientation angle are different for different grain boundary stoichiometries. The Ni3Al grain boundaries have approximately the same grain boundary energy and cohesive energy as that of Ni. © 1989, Materials Research Society. All rights reserved. |
Persistent Identifier | http://hdl.handle.net/10722/303091 |
ISSN | 2023 Impact Factor: 2.7 2023 SCImago Journal Rankings: 0.569 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Chen, S. P. | - |
dc.contributor.author | Srolovitz, D. J. | - |
dc.contributor.author | Voter, A. F. | - |
dc.date.accessioned | 2021-09-15T08:24:36Z | - |
dc.date.available | 2021-09-15T08:24:36Z | - |
dc.date.issued | 1989 | - |
dc.identifier.citation | Journal of Materials Research, 1989, v. 4, n. 1, p. 62-77 | - |
dc.identifier.issn | 0884-2914 | - |
dc.identifier.uri | http://hdl.handle.net/10722/303091 | - |
dc.description.abstract | We have used “local volume” (embedded atom) type potentials to study the surfaces and grain boundaries of Ni, Al, and Ni3Al. The simulations show that with appropriately fit potentials, the surface and grain boundary structure can be realistically calculated. The surface rippling and relaxation show good agreement with experiments. The energies of most surfaces and grain boundaries also agree with existing data. The structural unit model for grain boundaries in Ni3Al shows the same generic units as in pure metals, but with large variations due to distortions and multiplicity. The utility of the structural unit model is thus more limited for alloys. The grain boundary energies were found to be the highest for Al-rich Ni3Al grain boundaries, and depend significantly on the local composition of the grain boundary. The cusps in the grain boundary energy as a function of misorientation angle are different for different grain boundary stoichiometries. The Ni3Al grain boundaries have approximately the same grain boundary energy and cohesive energy as that of Ni. © 1989, Materials Research Society. All rights reserved. | - |
dc.language | eng | - |
dc.relation.ispartof | Journal of Materials Research | - |
dc.title | Computer simulation on surfaces and [001] symmetric tilt grain boundaries in Ni, Al, and Ni<inf>3</inf>Al | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1557/JMR.1989.0062 | - |
dc.identifier.scopus | eid_2-s2.0-0024302637 | - |
dc.identifier.volume | 4 | - |
dc.identifier.issue | 1 | - |
dc.identifier.spage | 62 | - |
dc.identifier.epage | 77 | - |
dc.identifier.eissn | 2044-5326 | - |
dc.identifier.isi | WOS:A1989R875100010 | - |