First-principles prediction of a decagonal quasicrystal containing boron
M. Mihalkovič, M. Widom
Abstract
We interpret experimentally known B-Mg-Ru crystals as quasicrystal approximants. These approximant structures imply a deterministic decoration of tiles by atoms that can be extended quasiperiodically. Experimentally observed structural disorder corresponds to phason (tile flip) fluctuations. First-principles total energy calculations reveal that many distinct tilings lie close to stability at low temperatures. Transfer matrix calculations based on these energies suggest a phase transition from a crystalline state at low temperatures to a high temperature state characterized by tile fluctuations. We predict B38Mg17Ru45 forms a decagonal quasicrystal that is metastable at low temperatures and may be thermodynamically stable at high temperatures.
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