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 tilin...
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| Published in | Physical review letters Vol. 93; no. 9; p. 095507 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
United States
27.08.2004
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| Online Access | Get more information |
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| Summary: | 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. |
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| ISSN: | 0031-9007 |
| DOI: | 10.1103/PhysRevLett.93.095507 |