Ibrahim H. Al-Lehyani

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The extension of the first-principles generalized pseudopotential theory (GPT) to transition-metal (TM) aluminides produces pair and many-body interactions that allow efficient calculations of total energies. In aluminum-rich systems treated at the pair-potential level, one practical limitation is a transition-metal over-binding that creates an unrealistic(More)
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A tile Hamiltonian (TH) replaces the actual atomic interactions in a qua-sicrystal with effective interactions between and within tiles. We studied Al-Co-Cu decagonal quasicrystals described as decorated Hexagon-Boat-Star (HBS) tiles using ab-initio methods. The dominant term in the TH counts the number of H, B and S tiles. Phason flips that replace an HS(More)
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