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DY: Fachverband Dynamik und Statistische Physik

DY 33: Poster: Nonlinear Dynamics, Pattern Formation and Networks

DY 33.18: Poster

Wednesday, March 20, 2024, 15:00–18:00, Poster C

Monte Carlo Simulation of Phase Transition from Crystalline to Amorphous Diamond — •Florin Hemmann, Ullrich Steiner, and Matthias Saba — Adolphe Merkle Institute, University of Fribourg, Switzerland

Continuous random networks model many amorphous materials, such as amorphous semiconductors [1] and disordered photonic structures found in animals and plants [2,3]. Such networks can be generated efficiently using a Monte Carlo bond-switch move proposed by Wooten, Winer, and Weaire [4]. As Vink observed, this algorithm breaks ergodicity. It is, therefore, only suited to model networks at zero temperature [5]. He overcame this limitation by including thermal fluctuations in the Monte Carlo move and simulated a structural phase transition in a 2D 3-coordinated network. We apply this finite-temperature Monte Carlo method to simulate the structural phase transitions in a 3D 4-coordinated network model, the transitions from a crystalline to an amorphous diamond. We characterize the phase transitions by means of the network's structure factor and local bond order parameters.

[1] B. Haberl et al. (2009), Phys. Rev. B 79, 155209.

[2] V. Bauernfeind et al. (2023), Adv. Funct. Mater. 2302720.

[3] E. Moyroud et al. (2017), Nature 550, 469-474.

[4] F. Wooten et al. (1985), Phys. Rev. Lett. 54, 1392.

[5] R. L. C. Vink (2014), J. Chem. Phys. 140, 104509.

Keywords: Monte Carlo; Structural phase transition; Diamond; Continuous random network; Amorphous