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Modelling of surface relaxation and melting of aluminium
journal contribution
posted on 2023-06-07, 21:14 authored by Hazel CoxHazel Cox, Roy Johnston, John N MurrellAn empirical potential energy function, comprising two-and three-body terms, has been derived for aluminium. This potential reproduces the experimental energies and relaxations of the (111), (110) and (100) surfaces of fcc Al to a high degree of accuracy. The melting of bulk fcc Al and its low index surfaces has been studied in detail by employing Monte Carlo simulation techniques. Melting has been defined in terms of a number of calculated quantities: order parameters, density profiles and radial distribution functions. The many-body potential overestimates the bulk melting temperature (Tm ¿ 1275±25 K) by approximately 37% but reproduces the sharp melting transition observed experimentally. To obtain a melting point in agreement with experiment we would need to lower the energy scaling parameter (determined from room temperature data) by 37%. The potential also indicates that the relatively open (110) surface melts about 200 K below the bulk, while the denser (100) surface does not melt until Tm. These findings are again in good agreement with experiment and with previous calculations.
History
Publication status
- Published
Journal
Surface ScienceISSN
00396028Publisher
Surface ScienceIssue
1Volume
373Page range
67 - 84ISBN
0039-6028Department affiliated with
- Chemistry Publications
Full text available
- No
Peer reviewed?
- Yes