Cluster formation energy of molybdenum based alloy

Posted In MD (LAMMPS)
  • Waqas 2 years ago

    hi sir, i need an example input script to calculate cluster formation energy of Mo based alloy or just for Molybdnume . 

  • Materials Square 2 years ago

    Hello. Thank you for your interest in our service.

    We are helping you can write your own input script.

    Make a new work (https://www.materialssquare.com/work/new#) after login and please follow these steps:

    1. Model the Mo alloy system

    2. Add a 'General' module of 'Molecular dynamics' in the 'Simulation' tab of the module selector

    3. Select 'Custom' template

    4. Click 'Structure builder' on the sidebar to connect (bring structure information)

     

    5. Select proper forcefield (There may be no force field depending on the system)

    6. Set the input conditions

    7. Click 'Show Script' and copy the generated all of the input scripts.

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