21 October 2009 Model-based simulation of the responses of ultrananocrystalline diamond and nano structures
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Proceedings Volume 7493, Second International Conference on Smart Materials and Nanotechnology in Engineering; 74930Y (2009); doi: 10.1117/12.840068
Event: Second International Conference on Smart Materials and Nanotechnology in Engineering, 2009, Weihai, China
Abstract
Owing to their outstanding mechanical, tribological, electronic transport, chemical and biocompatibility properties, the ultrananocrystalline diamond (UNCD) films grown by the microwave plasma chemical vapor deposition method under hydrogen-poor conditions have become the subject of intense research interests over the past decade. Based on the available computational capabilities and experimental data, a combined kinetic Monte Carlo (KMC) and molecular dynamics (MD) procedure has been developed for large-scale atomistic simulation of the responses of polycrystalline UNCD films under various loading conditions. The mechanical responses of resulting UNCD film have been investigated by applying displacement-controlled loading in the MD simulation box. Recently, a systematic study is being performed to understand the combined effects of grain size, loading rate, temperature, imperfection, loading path and history on the material strengths and failure patterns of both pure and nitrogen-doped UNCD films. Furthermore, recent MD simulation results of the notch size effect on the failure mechanism of nano-scale hierarchical structures consisting of one-dimensional members arranged in parallel will also be discussed to better design MEMS devices.
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Luming Shen, Zhen Chen, "Model-based simulation of the responses of ultrananocrystalline diamond and nano structures", Proc. SPIE 7493, Second International Conference on Smart Materials and Nanotechnology in Engineering, 74930Y (21 October 2009); doi: 10.1117/12.840068; https://doi.org/10.1117/12.840068
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KEYWORDS
Monte Carlo methods

Diamond

Chemical species

Gold

Computer simulations

Carbon

Nitrogen

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