Hello experts
I am a PhD student in materials science and engineering working on the relationship between structural and dynamical properties of amorphous alloys. I intend to use the Dynasor package developed by your research team, but I don’t know if it is applicable for amorphous materials such as metallic glasses at different temperatures (for example, ambient temperature/about 100 degrees above the glass transition temperature, etc.)?
In addition, after reading the Dynasor page (dynasor.materialsmodeling.org) and reading the related article (dynasor—A Tool for Extracting Dynamical Structure Factors and Current Correlation Functions from Molecular Dynamics Simulations), I need additional explanations in order to fully master the subject. In addition to the examples provided in the master folder, isn’t there more explanation for setting the parameters of the dynasor package when running it?
Thank you in advance for your kindness and cooperation
Best regards,
Akram Abbasnia
Hi,
Yes I think dynasor should be applicable for all situations you described, as long as you have MD trajectories for the different temperatures, structures etc.
There are some more examples available in the dynasor-examples repo that might be helpful to checkout.
In addition to the examples provided in the master folder, isn’t there more explanation for setting the parameters of the dynasor package when running it?
It really does depend on what you want to sample and calculate.
For dynamics, make sure the timestep between two consecutive snapshots in the input trajectory is short enough to capture the largest frequency in the system (nyquist theorem).
Make sure you use a long a enough trajectory to get converged averaged correlation functions.
For q-point sampling of amorphous materials you can maybe use the example of liquid Aluminium as a starting point, but I would recommend some trial and error here.
Trial and error is probably a good idea for most input parameters to get a better understanding what is needed to obtain the correlation functions you want.
Thank you very much for your reply, dear erikfransson. I will definitely implement your recommendations.