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Energy-based Structure Prediction for d(Al70Co20Ni10)

Nan Gu·M. Mihalkovic·C. L. Henley
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Abstract

We use energy minimization principles to predict the structure of a decagonal quasicrystal - d(AlCoNi) - in the Cobalt-rich phase. Monte Carlo methods are then used to explore configurations while relaxation and molecular dynamics are used to obtain a more realistic structure once a low energy configuration has been found. We find five-fold symmetric decagons 12.8 A in diameter as the characteristic formation of this composition, along with smaller pseudo-five-fold symmetric clusters filling the spaces between the decagons. We use our method to make comparisons with a recent experimental approximant structure model from Sugiyama et al (2002).

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Nan Gu, M. Mihalkovic, C. L. Henley. 2006-03-07. Energy-based Structure Prediction for d(Al70Co20Ni10). https://doi.org/10.1080/09500830701581775

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