| DOI | Trouver le DOI : https://doi.org/10.1103/PhysRevB.75.140101 |
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| Auteur | Rechercher : Zahariev, F.; Rechercher : Hooper, J.; Rechercher : Alavi, Saman1; Rechercher : Zhang, F.; Rechercher : Woo, T. |
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| Affiliation | - Conseil national de recherches Canada. Institut Steacie des sciences moléculaires du CNRC
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| Format | Texte, Article |
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| Sujet | ab initio calculations; crystal structure; density functional theory; metastable states; molecular dynamics method; phonon dispersion relations; polymer structure |
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| Résumé | Recognition of helical structural motifs in the experimentally observed cubic gauche (CG) crystal lattice has led to the discovery of a single-bonded nonlayered nitrogen structure that we have named chaired web (CW). First-principles density functional theory calculations reveal that CW, which was originally identified at high pressures, possesses metastability at ambient conditions as well. The metastability is demonstrated by both high-quality phonon dispersion calculations and finite-temperature first-principles molecular dynamics simulations. In addition, the CW phase is thermodynamically more stable than the CG phase in the ambient pressure regime. |
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| Date de publication | 2007-04-01 |
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| Maison d’édition | American Physical Society |
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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 | 12327639 |
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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 | 40bd297f-aaec-4d87-8a80-e9bc92573351 |
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| Enregistrement créé | 2009-09-10 |
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| Enregistrement modifié | 2023-06-23 |
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