Application to Non-Crystalline Solids and Liquids

Wai-yim Ching and Paul Rulis

in Electronic Structure Methods for Complex Materials

Published in print May 2012 | ISBN: 9780199575800
Published online September 2012 | e-ISBN: 9780191740992 | DOI:
Application to Non-Crystalline Solids and Liquids

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This chapter is devoted to the application of the OLCAO method to non-crystalline systems and amorphous materials including frozen liquids. It is important to note that this type of system served as the original motivation for the OLCAO method. When the method was further developed to include self-consistency in the potential it was obvious that it could also be applied to complex crystalline systems with great ease. From a computational point of view, a large complex crystal is no different from a supercell model for non-crystalline solids. The early applications of the OLCAO method to amorphous semiconductors and insulating and metallic glasses are described before we move on to some more recent applications of current interest. The recent applications to non-crystalline materials require extensive structural modeling which is often accomplished by employing other ab initio methods. The last two sections on molten salts and concrete models are projects that are just now being initiated.

Keywords: amorphous Si; SiO2 glass; metallic glasses; intergranular glassy films; bulk water; molten salts; concretes

Chapter.  10213 words.  Illustrated.

Subjects: Condensed Matter Physics

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