Molecular dynamics simulations of spontaneous and seeded nucleation and theoretical calculations for zinc selenide

Separdar, Leila; Rino, José Pedro; Zanotto, Edgar Dutra

doi:10.1016/j.commatsci.2020.110124

Cited by 24 publications

(11 citation statements)

References 67 publications

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“…Furthermore, although a CNT test at even deeper undercooling below T max would be quite interesting, such trials have experimental limitations, such as the very long nucleation times needed to reach the steady‐state regime at very low temperatures, which could take several months, 27 and crystal impingement, precluding a reliable experimental measure of N v . Nevertheless, our results are well grounded by recent experimental 15,16,29 and molecular dynamics simulation 54,59,60 studies, that demonstrate the validity of CNT for the description and prediction of crystal nucleation rates in supercooled liquids.…”

Section: Resultssupporting

confidence: 79%

Further evidence against the alleged failure of the classical nucleation theory below the glass transition range

et al. 2021

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We collected a plethora of new data to test the hypothesis that the failure of the Classical Nucleation Theory (CNT) below the glass transition range is just an experimental artifact. Since reaching the steady‐state nucleation regime takes a significant time for treatments below the glass transition temperature, data collected in this temperature range tend not to have reached a steady state. Because of this potential problem, we examined the CNT using new experimental data for three stoichiometric silicate glasses: Li2Si2O5, BaSi2O5, and Na4CaSi3O9. We also measured the equilibrium viscosity for the studied glass batches and used it as a proxy for the effective diffusion coefficient. The analysis was conducted by applying a steady‐state criterion and evaluating the error propagation throughout all calculations. Using this rigorous procedure, we have not observed the alleged CNT failure. Our comprehensive results support recent studies questioning this possible CNT failure helping solve a longstanding problem in glass science.

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Section: Resultssupporting

confidence: 79%

Further evidence against the alleged failure of the classical nucleation theory below the glass transition range

et al. 2021

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“…Lastly, seeding techniques [53][54][55][56] can also be used as a starting point to extract crystal nucleation rates. These approaches relies on sampling the evolution of sets of crystalline nuclei of a given size that are inserted into the supercooled liquid or supersaturated solution.…”

Section: A the Tools At Our Disposalmentioning

confidence: 99%

The Seven Deadly Sins: when computing crystal nucleation rates, the devil is in the details

Blow,

Quigley,

Sosso

2021

Preprint

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The formation of crystals has proven to be one of the most challenging phase transformations to quantitatively model -let alone to actually understand -be it by means of the latest experimental technique or the full arsenal of enhanced sampling approaches at our disposal. One of the most crucial quantities involved with the crystallization process is the nucleation rate, a single, elusive number that is supposed to quantify the average probability for a nucleus of critical size to occur within a certain volume and time span. A substantial amount of effort has been devoted to attempt a connection between the crystal nucleation rates computed by means of atomistic simulations and their experimentally measured counterparts. Sadly, this endeavour almost invariably fails to some extent, with the venerable classical nucleation theory typically blamed as the main culprit. Here, we review some of the recent advances in the field, focusing on a number of perhaps more subtle details that are sometimes overlooked when computing nucleation rates. We believe it is important for the community to be aware of the full impact of aspects such as finite size effects and slow dynamics, that often introduce inconspicuous and yet non-negligible sources of uncertainty into our simulations. In fact, it is key to obtain robust and reproducible trends to be leveraged so as to shed new light on the kinetics of a process, that of crystal nucleation, which is involved into countless practical applications, from the formulation of pharmaceutical drugs to the manufacturing of nano-electronic devices.

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“…However, the numerical simulation techniques such as molecular dynamics (MD) approaches can be more easily conducted and provide a good alternative reference for the experimental results. [26][27][28][29][30][31] Duan et al 32 calibrated the nonlocal parameter for free vibration of CNTs based on the MD results. They found that the calibrated values are not constant and depend on the aspect ratio, mode shapes, and boundary conditions.…”

Section: Introductionmentioning

confidence: 99%

“…It should be emphasized that for employing these theories, the small‐scale parameters must be specified through a calibration process, and the experimental results are the main source for this task. However, the numerical simulation techniques such as molecular dynamics (MD) approaches can be more easily conducted and provide a good alternative reference for the experimental results 26–31 . Duan et al 32 calibrated the nonlocal parameter for free vibration of CNTs based on the MD results.…”

Section: Introductionmentioning

confidence: 99%

Application of the modified Fourier series method and the genetic algorithm for calibration of small‐scale parameters in the nonlocal strain gradient nanobeams

Mohammadian

2022

Math Methods in App Sciences

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In recent years, nonlocal strain gradient theory (NSGT) has been widely applied by researchers for the analysis of nanostructures. In this theory, the appropriate selection of small‐scale parameters and the type of high‐order boundary conditions is of great importance. In the current paper, free vibrations of carbon nanotubes are studied using a nonlocal strain gradient Timoshenko beam model, and the small‐scale parameters are calibrated based on the molecular dynamics (MD) results. The calibration process is conducted by defining an optimization problem, and the genetic algorithm is applied for obtaining the best values of the small‐scale parameters. The governing equations are derived based on Hamilton's principle and solved analytically using the modified Fourier series method. The variational consistent high‐order boundary conditions are obtained applying the weighted residual approach. The small‐scale parameters are calibrated for the first three natural frequencies considering two different boundary conditions. Moreover, the type of high‐order boundary conditions that is more consistent with the MD results is determined. The outcomes of this paper provide an appropriate reference for researchers who are using the NSGT for the analysis of micro/nanobeams.

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Molecular dynamics simulations of spontaneous and seeded nucleation and theoretical calculations for zinc selenide

Cited by 24 publications

References 67 publications

Further evidence against the alleged failure of the classical nucleation theory below the glass transition range

Further evidence against the alleged failure of the classical nucleation theory below the glass transition range

The Seven Deadly Sins: when computing crystal nucleation rates, the devil is in the details

Application of the modified Fourier series method and the genetic algorithm for calibration of small‐scale parameters in the nonlocal strain gradient nanobeams

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