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Optimization of Crystal Growth for Neutron Macromolecular Crystallography

Optimization of Crystal Growth for Neutron Macromolecular Crystallography

Published on: March 13, 2021

Low-temperature nucleation rate calculations using the N-Fold way.

Federico Ettori¹, Dipanjan Mandal^2,3, David Quigley²

¹Department of Physics, Politecnico di Milano, Piazza Leonardo da Vinci 32, Milan 20133, Italy.

The Journal of Chemical Physics

|March 28, 2025

Summary

This study explores magnetization reversal nucleation rates in the Ising model at low temperatures. We found classical nucleation theory applies to pure and static impurity systems, but not mobile impurities.

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Area of Science:

Statistical Mechanics
Computational Physics

Background:

Magnetization reversal nucleation is crucial for magnetic devices.
Low-temperature regimes are less explored for nucleation dynamics.
Understanding impurity effects on nucleation is vital.

Purpose of the Study:

To numerically determine nucleation rates for magnetization reversal in the Ising model at low temperatures.
To investigate the impact of static and mobile impurities on nucleation.
To assess the validity of classical nucleation theory under these conditions.

Main Methods:

Implementation of the N-Fold way algorithm for low-temperature simulations.
Development of a novel, highly efficient cluster identification algorithm.
Examination of homogeneous, static impurity, and mobile impurity systems.

Main Results:

Achieved nucleation rates up to 50 orders of magnitude lower than previously reported.
Classical nucleation theory validated for homogeneous and static impurity systems.
Umbrella sampling proved ineffective for mobile impurities at low mobility.

Conclusions:

Nucleation dynamics in the Ising model at low temperatures are significantly influenced by impurity mobility.
Classical nucleation theory's applicability is limited in the presence of mobile impurities.
The developed methods offer unprecedented access to low-temperature nucleation rates.