Hybrid Simulations for Desinging of Nano-Interfacial Structures |
| Journal |
Solid State Phenomena (Volume 127) |
| Volume |
Designing of Interfacial Structures in Advanced Materials and their Joints |
| Edited by |
Masaaki Naka |
| Pages |
57-62 |
| DOI |
10.4028/www.scientific.net/SSP.127.57 |
| Online since |
September, 2007 |
| Authors |
Shuji Ogata,
Takahisa Kouno
|
| Keywords |
Buffered-Cluster Method, Density Functional Theory (DFT), Hybrid Simulation, Molecular Dynamics, SIMOX |
| Abstract |
There is growing demand to perform dynamic, atomistic computer-simulation of
nano-scaled interfaces. For dynamic simulation of interesting processes at the nano-interfaces, we
have been developing the hybrid simulation schemes by concurrently coupling the quantum
description as the electronic density-functional theory and the classical description as the classical
molecular dynamics. A quantum (QM) region composed of a relatively small number of atoms, is
embedded with the novel buffered-cluster method in a classical (CL) region of atoms interacting
through an empirical inter-atomic potential. The hybrid QM-CL simulation scheme is applied to
various kinds of nano-processes including implantation of oxygen atoms to a Si slab relating to
SIMOX technology. |
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