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Modelling and Simulation in Materials Science and Engineering
Article . 2016 . Peer-reviewed
License: CC BY
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Modelling defects in Ni–Al with EAM and DFT calculations

Authors: Bianchini, F.; Kermode, J. R.; DE VITA, ALESSANDRO;

Modelling defects in Ni–Al with EAM and DFT calculations

Abstract

We present detailed comparisons between the results of embedded atom model (EAM) and density functional theory (DFT) calculations on defected Ni alloy systems. We find that the EAM interatomic potentials reproduce low-temperature structural properties in both the γ and ${{\gamma}^{\prime}}$ phases, and yield accurate atomic forces in bulk-like configurations even at temperatures as high as ~1200 K. However, they fail to describe more complex chemical bonding, in configurations including defects such as vacancies or dislocations, for which we observe significant deviations between the EAM and DFT forces, suggesting that derived properties such as (free) energy barriers to vacancy migration and dislocation glide may also be inaccurate. Testing against full DFT calculations further reveals that these deviations have a local character, and are typically severe only up to the first or second neighbours of the defect. This suggests that a QM/MM approach can be used to accurately reproduce QM observables, fully exploiting the EAM potential efficiency in the MM zone. This approach could be easily extended to ternary systems for which developing a reliable and fully transferable EAM parameterisation would be extremely challenging e.g. Ni alloy model systems with a W or Re-containing QM zone.\ud

Country
Italy
Keywords

superalloys, dislocation, Computer Science Applications1707 Computer Vision and Pattern Recognition, Condensed Matter Physic, 530, EAM interatomic potential, dislocation; EAM interatomic potential; impurity; superalloys; Modeling and Simulation; Materials Science (all); Condensed Matter Physics; Mechanics of Materials; Computer Science Applications1707 Computer Vision and Pattern Recognition, superalloy, TA, Modeling and Simulation, impurity, Mechanics of Material, Materials Science (all)

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
22
Top 10%
Top 10%
Top 10%
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