Structural characterization of amorphous Bi2O3 obtained by molecular dynamics simulation of melt quenching - data

<p><span style="font-size:12.04px">The dataset contains raw and processed data that was used to prepare the following article: </span><span style="font-size:12.04px"><br />Sz. Majewski, M. Nowagiel, K. Skelnik, M. Wasiucionek, P. Keblinski, T.K. Pietrzak: Structural characterization of amorphous Bi2O3 obtained by molecular dynamics simulation of melt quenching. Physica B: Condensed Matter 701 (2025), 416932. DOI: 10.1016/j.physb.2025.416932</span></p><p><span style="font-size:12.04px">Several MD simulations with different heating/cooling rates have </span><span style="font-size:12.04px">been carried out using LAMMPS as a simulation environment. We used </span><span style="font-size:12.04px">the timestep of 0.5 fs to simulate the process of melting and vitrification </span><span style="font-size:12.04px">of bismuth oxide by high cooling rates (ca. 4–32 K/ps). Such a short </span><span style="font-size:12.04px">time step is needed because of high-frequency motion associated with </span><span style="font-size:12.04px">low mass employed to mimic dynamics of electronic cloud, allowing </span><span style="font-size:12.04px">to model the effects of atomic polarization. This translated to the total </span><span style="font-size:12.04px">simulation times ranging from ca. 2.0 to 4.7 ns. NPT ensemble with zero pressure was used to allow isotropic thermal expansion of the structure. </span><span style="font-size:12.04px">Mean square displacement and radial distribution function were calculated </span><span style="font-size:12.04px">using built-in LAMMPS functions. Every liquid-quenching process </span><span style="font-size:12.04px">consisted of the following five stages:</span></p><ol><li><span style="font-size:12.04px"> initial equilibration of the system (200 ps, 760 °C);</span></li><li><span style="font-size:12.04px"> heating up to ca. 4230 °C;</span></li><li><span style="font-size:12.04px">thermalization at high temperature (500 ps);</span></li><li><span style="font-size:12.04px"> cooling down to room temperature;</span></li><li><span style="font-size:12.04px">final equilibration at room temperature (1.0 ns).</span></li></ol><p><span style="font-size:12.04px">In that way 4 glassy structures have been prepared. The dataset contains the raw and processed data for abovementioned samples and reference data that were used to prepare figures present in article Physica B: Condensed Matter 701 (2025), 416932. The details of potential (Coulomb and Buckingham with core-shell interaction) used in simulations can be found therein.</span></p>