Creating dislocation configuration in our lattice plane

I am a beginner in Material Science and Engineering and also new to LAMMPS. I want to know how to create dislocations line in iron crystals and also how to create a dislocation loop on bcc iron crystal structures. Method with step by step procedure will be very much appreciated. Also, I am starting research on the topic of dislocations and their effects on mechanical properties of steels. I want to know where to start my research and what are the available resources.
Thank you . Your answers will be greatly appreciated .

I don’t want to leave you hanging, but you’re not likely to get the answers you need in this way. You need to do all of the following:

  1. Review the literature to see if similar computational studies have been done before and try to replicate that work;
  2. Try variations of literature protocols until you find a method that gives the results you expect;
  3. Get help from an advisor or mentor who can help you troubleshoot problems you don’t understand (and who will be able and willing, and whom you trust, to co-author your eventual publications).

This is similar to any other kind of science.

LAMMPS (and computational software in general) can feel different from, say, a high pressure hydraulic press or an X-ray diffraction machine because you can download a copy of LAMMPS from the Internet in a few minutes. But you cannot learn how to use LAMMPS (only) from the Internet, just like you cannot learn how to perform X-ray diffraction only from the Internet.

If you have a specific question, of the sort “I ran a simulation of iron dislocation using commands X and Y, and I expected to see A and B, but I saw P and Q instead, what might I have gotten wrong?”, you will hopefully find very quick and helpful answers here. Doing a complete literature review and thesis proposal (which is essentially what you’ve asked for) is considerably harder, and you will not get anywhere close to completing it by asking strangers on the Internet. :slight_smile:


Dear srtee,
Thank you for your valuable information and recommendations. I will start by following your suggestions. It make lots of sense to start by trying to replicate the previous work to start getting an idea. I appreciate your time for guiding me.