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I assume that you want to model how the oxygen atom migrates or diffuses in the interstitial region of Ni-based metal. With the LAMMPS package, you are trying to solve this problem with classical molecular dynamics. How to interatomic potentials is important but kind of tricky. However, you can use the Nudged Elastic Band (NEB) method to find the migration ...


4

The work function is surface-dependent, and sensitive to surface reconstructions and passivation, amongst other things. The Fermi level of the infinite bulk material would be a rather crude proxy for the workfunction. You also need to be aware that the Fermi level as computed in most periodic DFT codes is calculated with respect to an arbitrary ...


2

In order to visualize structures in VESTA, you need a file with the crystal or molecular structure. This files are very difficult to created by hand. The near structure I found in the ICSD database was for $\ce{Pd_{0.74}Au_{0.08}Si_{0.18}}$. The CIF file is bellow: #(C) 2020 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights ...


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