Simulating Crystals at High Temperatures - Resources

LAMMPS LAMMPS Beginners
1

Hello LAMMPS Community,

I am new to LAMMPS and MD simulations in general, and was hoping I could get some aid in finding resources to learn from (tutorials and such) which relate to the project my group is conducting.

We want to see if we can simulate heating crystals to several hundred degrees Celsius in an actively-pumped vacuum. Specifically, we want to learn what conditions are optimal for removing the interstitial oxygen and if those conditions overlap with removal of any of the oxygen or mercury which are part of the crystal structure, so we can avoid those conditions. Ideally, this means we should get some idea of which lattice sites are most vulnerable to removal as well as learn the microscopic processes going on during the anneals and model if we’re likely to be just removing the interstitial oxygen or if we are reducing the quality of our crystals.

Otherwise, some other things which would be of interest would be: What is the time dependence of interstitial oxygen concentration during the anneal? How does the interstitial oxygen concentration vary with distance from the surface of the sample, e.g. if the anneal is not run long enough to reach (approximate) equilibrium?

As I previously mentioned, I am looking for good resources to look into for learning LAMMPS which relate to this project, such as similar tutorials or LAMMPS files. In addition, I am generally curious if this is something that would take a large amount of time to do, since this is ideally supposed to be a shorter project.

Best,
Derek

2

You are not likely to find tutorials and instructions specifically for your research project. The scope is too narrow for anybody spending the effort of writing a tutorial. If you are new to LAMMPS and the area of research, you need to learn LAMMPS in general first and then look for materials (mostly likely the technical sections of publications related to that area of research).

Learning how to do MD simulations well can take a lifetime; there is always something new to discover and learn from. It is faster to get to an “acceptable” level, but that depends on many factors, specifically your pre-existing knowledge in statistical mechanics and thermodynamics and your ability to get familiar on an unfamiliar subject. Those are very individual.

The best way to enter a new field is usually to collaborate with a group that already has the expertise and is willing to talk to you.