Uniaxial tension-induced fracture in gold nanowires with the dependence on size and atomic vacancies
Literature Information
Fenying Wang, Yanfeng Dai, Jianwei Zhao, Qianjin Li
Atomic vacancies play an important role in the deformation and fracture processes of a metallic nanowire subjected to uniaxial tension. However, it is a great challenge to explore such evolution by experimental methods. Here, molecular dynamics simulations were used to study the deformation, fracture mechanism and mechanical character of gold nanowires with different atomic vacancies and sizes. Several valuable results were observed. Firstly, the statistical breaking position distributions showed two fracture styles of the gold nanowires. The small-sized gold nanowire exhibited a cluster rupture with disordered crystalline structures, and the breaking position appeared in the middle region, while the gold nanowire of large size exhibited an ordered slippage rupture and was apt to break at both ends. Secondly, the breaking position distribution of the large-sized gold nanowire was more sensitive to atomic vacancies than that of the small-sized gold nanowire. Thirdly, the mechanical strength could be improved by decreasing the gold nanowire size. Finally, small-sized gold nanowires had uncertain characteristics owing to the surface atom effects.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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