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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.show moreshow less

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Metadaten
Document Type:Article
Author: Jin-Wu Jiang, Timon RabczukORCiDGND, Harold S. Park
DOI (Cite-Link):https://doi.org/10.1039/C4NR07341JCite-Link
Parent Title (English):Nanoscale
Language:English
Date of Publication (online):2017/08/10
Year of first Publication:2015
Release Date:2017/08/11
Publishing Institution:Bauhaus-Universität Weimar
Institutes:Fakultät Bauingenieurwesen / Institut für Strukturmechanik
GND Keyword:Angewandte Mathematik; Strukturmechanik
Dewey Decimal Classification:600 Technik, Medizin, angewandte Wissenschaften / 620 Ingenieurwissenschaften
500 Naturwissenschaften und Mathematik / 510 Mathematik / 519 Wahrscheinlichkeiten, angewandte Mathematik
BKL-Classification:31 Mathematik / 31.80 Angewandte Mathematik
50 Technik allgemein / 50.31 Technische Mechanik
Licence (German):License Logo Copyright All Rights Reserved - only metadata