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Conductivity and Youngs Modulus from MD trajectory

Hello,

I'd like to calculate youngs modulus and electrical/thermal conductivity of my MD simulation.

Conductivity Reference: https://arxiv.org/pdf/1302.4563.pdf Structure and dynamics in yttrium-based molten rare earth alkali fluorides - Levesque et al.

Youngs Modulus - https://www.researchgate.net/publication/281004093_A_Propose_for_Young_Modulus_Calculation_Using_Molecular_Dynamics_Simulations_in_GROMACS - A Propose for Young Modulus Calculation Using Molecular Dynamics Simulations in GROMACS - Moga et al.

How would I implement such calculations in OVITO? Or if you are aware of a better method of calculation of these properties, that would be awesome!

Thank you!
Devyesh Rana

Hello Devyesh,

OVITO can calculate kinematic and structural quantities. However, it cannot be used to calculate any quantities that involve energies or forces, for that you will need to use a molecular dynamics code like GROMACS or LAMMPS.

Calculating the self-diffusion coefficients and the net displacement of a group of atoms as mentioned in the reference you posted above should be possible with OVITO by implementing a python script that makes use of the atomic displacement vectors. Let me know if you need help with that.

Best,

Constanze