| Literature DB >> 12190540 |
Abstract
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 0.93k(B) and 0.88k(B) per silicon atom, respectively.Entities:
Year: 2002 PMID: 12190540 DOI: 10.1103/PhysRevLett.89.076405
Source DB: PubMed Journal: Phys Rev Lett ISSN: 0031-9007 Impact factor: 9.161