A semi-empirical MD study of bulk silica
Conference
·
OSTI ID:215130
- Pacific Northwest Lab., Richland, WA (United States)
We have developed a semi-empirical methodology to model and simulate covalently bonded systems (such as silicon). Recently, we have modified this approach to examine mixtures, in particular we are interested in simulating silica. The methodology is capable of grasping the essential qualitative and quantitative features of the coupling between the electronic coordinates and the geometric structure. It can be used in large scale simulations of bulk crystalline, and the melts; for surface studies of reconstruction, binding energetics and diffusion processes; and to probe the structure and properties of the amorphous state.
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 215130
- Report Number(s):
- CONF-950801--
- Country of Publication:
- United States
- Language:
- English
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