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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 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.
The 20th International Conference on the Applications of Computer Science and Mathematics in Architecture and Civil Engineering will be held at the Bauhaus University Weimar from 20th till 22nd July 2015. Architects, computer scientists, mathematicians, and engineers from all over the world will meet in Weimar for an interdisciplinary exchange of experiences, to report on their results in research, development and practice and to discuss. The conference covers a broad range of research areas: numerical analysis, function theoretic methods, partial differential equations, continuum mechanics, engineering applications, coupled problems, computer sciences, and related topics. Several plenary lectures in aforementioned areas will take place during the conference.
We invite architects, engineers, designers, computer scientists, mathematicians, planners, project managers, and software developers from business, science and research to participate in the conference!