Inherent structure analysis of defect thermodynamics and melting in silicon

Abstract

The inherent structure landscapes associated with various types of microstructure in crystalline silicon are probed within the empirical Environment-Dependent Interatomic Potential. Inherent structure sampling is carried out using a combination of molecular dynamics simulation and energy minimisation. Several isolated point defect clusters are analysed first, followed by the more complex phenomenon of crystal melting. In the latter case, both homogeneous and surface-driven melting phenomena are considered, and selected comparisons are made to face-centered cubic aluminium represented by an embedded-atom potential. It is shown that inherent structure theory provides a useful framework for consolidating various aspects of microstructure thermodynamics in crystals, and also naturally allows for the treatment of more complex situations such as applied mechanical fields.

Keywords:

• inherent structures
• energy landscape
• configurational entropy
• vibrational entropy
• melting

Acknowledgement

We gratefully acknowledge partial financial support from the National Science Foundation (CTS-0404259).