Energy-based Structure Prediction for d(Al70Co20Ni10)
نویسندگان
چکیده
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 12.8Å 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). PACS numbers: 61.44.Br, 61.50.Lt, 61.66.Dk, 64.60.Cn
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