ISSN:
1662-9752
Source:
Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
Notes:
We present some attempts to simulate nanoscale phenomena, which involve differentlength-scales and time-scales, using multiscale molecular-dynamics approaches. To simulaterealistically an impurity-segregated nanostructure, we have developed the hybrid quantum/classicalapproach. The method can describe seamlessly both dynamical changes of local chemical bondingand nanoscale atomic relaxations. We apply the method to hydrogen diffusion in Si grain boundary.We find that the hydrogen is strongly trapped in (001)Σ5 twist boundary below 1000K, whereas itstarts diffusing along the grain boundary above 1000K. For long-time processes in nanostructureformation, we apply the stochastic-difference-equation method to accelerate the simulations formicrostructure evolution. The method bridges the states separated by high-energy barriers in aconfiguration space by optimizing an action, defined as an error accumulation along a reactionpathway. As an example, a SDE simulation is performed for Cu thin-film formation via nanoclusterdeposition. We show that the method can be applied effectively to search for the long-time processwhich involves a rare event due to a large potential barrier between two atomic configurations
Type of Medium:
Electronic Resource
URL:
http://www.tib-hannover.de/fulltexts/2011/0528/02/15/transtech_doi~10.4028%252Fwww.scientific.net%252FMSF.539-543.2804.pdf
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