First-principles prediction of a decagonal quasicrystal containing boron

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

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

References in corpus (1)

• Total-energy-based prediction of a quasicrystal structure

Cited by in corpus (2)

• Penrose Matching Rules from Realistic Potentials in a Model System
• Interpretation of some Yb-based valence-fluctuating crystals as approximants to a dodecagonal quasicrystal