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A Stillinger-Weber Potential for Single-Layer Black Phosphorus, and the Importance of Cross-Pucker Interactions for Negative Poisson's Ratio and Edge Stress-Induced Bending
- The distinguishing structural feature of single-layered black phosphorus is its puckered structure, which leads to many novel physical properties. In this work, we first present a new parameterization of the Stillinger–Weber potential for single-layered black phosphorus. In doing so, we reveal the importance of a cross-pucker interaction term in capturing its unique mechanical properties, such asThe distinguishing structural feature of single-layered black phosphorus is its puckered structure, which leads to many novel physical properties. In this work, we first present a new parameterization of the Stillinger–Weber potential for single-layered black phosphorus. In doing so, we reveal the importance of a cross-pucker interaction term in capturing its unique mechanical properties, such as a negative Poisson's ratio. In particular, we show that the cross-pucker interaction enables the pucker to act as a re-entrant hinge, which expands in the lateral direction when it is stretched in the longitudinal direction. As a consequence, single-layered black phosphorus has a negative Poisson's ratio in the direction perpendicular to the atomic plane. As an additional demonstration of the impact of the cross-pucker interaction, we show that it is also the key factor that enables capturing the edge stress-induced bending of single-layered black phosphorus that has been reported in ab initio calculations.…
Dokumentart: | Artikel (Wissenschaftlicher) |
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Verfasserangaben: | Jin-Wu Jiang, Timon RabczukORCiDGND, Harold S. Park |
DOI (Zitierlink): | https://doi.org/10.1039/C4NR07341JZitierlink |
Titel des übergeordneten Werkes (Englisch): | Nanoscale |
Sprache: | Englisch |
Datum der Veröffentlichung (online): | 10.08.2017 |
Jahr der Erstveröffentlichung: | 2015 |
Datum der Freischaltung: | 11.08.2017 |
Veröffentlichende Institution: | Bauhaus-Universität Weimar |
Institute und Partnereinrichtugen: | Fakultät Bauingenieurwesen / Institut für Strukturmechanik (ISM) |
GND-Schlagwort: | Angewandte Mathematik; Strukturmechanik |
DDC-Klassifikation: | 600 Technik, Medizin, angewandte Wissenschaften / 620 Ingenieurwissenschaften |
500 Naturwissenschaften und Mathematik / 510 Mathematik / 519 Wahrscheinlichkeiten, angewandte Mathematik | |
BKL-Klassifikation: | 31 Mathematik / 31.80 Angewandte Mathematik |
50 Technik allgemein / 50.31 Technische Mechanik | |
Lizenz (Deutsch): | Copyright All Rights Reserved - only metadata |