The Calculation of Free-Energiesin Semiconductors: Defects, Transitionsand Phase Diagrams
- 729 Downloads
In this chapter we review a series of novel techniques that make possible the efficient calculation of free energies in condensed-matter systems, without resorting to the quasiharmonic approximation. Employing these techniques, it is possible to obtain the free energy of a given system not just at a predefined temperature, but in a whole range of temperatures, from a single simulation. This makes possible the study of phase transitions, as well as the determination of equilibrium concentrations of defects as a function of temperature, as will be illustrated by examples of specific applications. The same techniques, coupled with a scheme to integrate the Clausius–Clapeyron equation, can lead to the efficient determination of phase diagrams, a capability that will be illustrated with the calculation of the phase diagram of silicon.
Keywords71.10.-w 71.17.-m 71.23.-k 71.55.-i 63.20Mt
Unable to display preview. Download preview PDF.
- D. Frenkel, B. Smit: Understanding Computer Simulation (Academic, New York 1996) Google Scholar
- M. P. Allen, D. J. Tildesley: (Clarendon, Oxford 1987) Google Scholar
- M. de Koning, W. P. Reinhardt: in S. Yip (Ed.): Handbook of Materials Modeling (Springer, Berlin, Heidelberg 2005) Google Scholar
- R. Hull (Ed.): Properties of Crystalline Silicon (Inspec, London 1999) Google Scholar