A finite-temperature Monte Carlo algorithm for network forming materials

2014 | journal article. A publication with affiliation to the University of Göttingen.

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​Vink, Richard L. C.. "A finite-temperature Monte Carlo algorithm for network forming materials​." ​The Journal of Chemical Physics ​140, no. 10 (2014): . ​https://doi.org/10.1063/1.4867897.

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Authors
Vink, Richard L. C.
Abstract
Computer simulations of structure formation in network forming materials (such as amorphous semiconductors, glasses, or fluids containing hydrogen bonds) are challenging. The problem is that large structural changes in the network topology are rare events, making it very difficult to equilibrate these systems. To overcome this problem, Wooten, Winer, and Weaire [Phys. Rev. Lett. 54, 1392 ( 1985)] proposed a Monte Carlo bond-switch move, constructed to alter the network topology at every step. The resulting algorithm is well suited to study networks at zero temperature. However, since thermal fluctuations are ignored, it cannot be used to probe the phase behavior at finite temperature. In this paper, a modification of the original bond-switch move is proposed, in which detailed balance and ergodicity are both obeyed, thereby facilitating a correct sampling of the Boltzmann distribution for these systems at any finite temperature. The merits of the modified algorithm are demonstrated in a detailed investigation of the melting transition in a two-dimensional 3-fold coordinated network. (c) 2014 AIP Publishing LLC.
Issue Date
2014
Status
published
Publisher
Amer Inst Physics
Journal
The Journal of Chemical Physics 
ISSN
1089-7690; 0021-9606
Sponsor
German research foundation (Emmy Noether Grant) [VI 483]

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