Configurational entropy of network-forming materials

Details Configurational entropy of network-forming materials Configurational entropy of network-forming materials

2002-04-05

arxiv.org/abs/cond-mat/0204128v1

Phys. Rev. Lett. 89, 76405 (2002)

Physics

Condensed Matter

Materials Science

4 pages, 4 figures

Scientific paper

10.1103/PhysRevLett.89.076405

We present a computationally efficient method to calculate the configurational entropy of network-forming materials. The method requires only the atomic coordinates and bonds of a single well-relaxed configuration. This is in contrast to the multiple simulations that are required for other methods to determine entropy, such as thermodynamic integration. We use our method to obtain the configurational entropy of well-relaxed networks of amorphous silicon and vitreous silica. For these materials we find configurational entropies of 1.02 kb and 0.97 kb per silicon atom, respectively, with kb the Boltzmann constant.

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