DOI | Trouver le DOI : https://doi.org/10.1103/PhysRevB.80.094106 |
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Auteur | Rechercher : Yao, Yansun1; Rechercher : Tse, John S.; Rechercher : Klug, Dennis D.1 |
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Affiliation | - Conseil national de recherches du Canada. Institut Steacie des sciences moléculaires du CNRC
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Format | Texte, Article |
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Sujet | thermodynamically; structural optimizations; x-ray diffraction pattern |
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Résumé | A thermodynamically stable I4̅ m2 phase of superhard BC5 was predicted from exhaustive structural searches combined with first-principles structural optimizations. From the computed bulk and shear moduli, this phase is expected to be harder than the recently synthesized BC5 with the diamond structure. The stability and strength are attributed to multicenter B-C-B interactions when two B atoms are linked through a common C atom. The I4̅ m2 phase is metallic and superconducting with an estimated superconducting critical temperature (Tc) of 47 K. Another candidate structure with P1̅ symmetry was obtained and this fits well to the reported x-ray diffraction pattern. B atoms in the P1̅ structure are not linked together by C atoms which yields higher energy. P1̅ and I4̅ m2 structures have almost identical predicted hardness. |
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Date de publication | 2009-09-16 |
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Dans | |
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Langue | anglais |
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Publications évaluées par des pairs | Oui |
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Numéro NPARC | 16705801 |
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Exporter la notice | Exporter en format RIS |
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Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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Identificateur de l’enregistrement | eff5ab79-33df-420e-b485-5a490d60e700 |
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Enregistrement créé | 2011-02-15 |
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Enregistrement modifié | 2020-04-16 |
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