First-principles prediction of a decagonal quasicrystal containing boron

Details First-principles prediction of a decagonal quasicrystal containing boron First-principles prediction of a decagonal quasicrystal containing boron

2004-05-14

arxiv.org/abs/cond-mat/0405332v1

Physics

Condensed Matter

Materials Science

4 pages, 3 figures, submitted to Phys. Rev. Lett

Scientific paper

10.1103/PhysRevLett.93.095507

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 B$_{38}$Mg$_{17}$Ru$_{45}$ forms a decagonal quasicrystal that is metastable at low temperatures and may be thermodynamically stable at high temperatures.

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