First-principles prediction of a decagonal quasicrystal containing boron.

We interpret experimentally known B-Mg-Ru crystals as quasicrystal approximants whose deterministic decoration of tiles by atoms can be extended quasiperiodically. Experimentally observed disorder corresponds to phason fluctuations. First-principles total energy calculations find many distinct tilings close to stability and 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 metastable decagonal quasicrystal that may be thermodynamically stable at high temperatures.