[CPMD-list] Simulation of the extensional behavior of a Pt Nanowire

[kohsj at ihpc.a-star.edu.sg]

Dear all,

I'm attempting to perform the simulation of a 360-atom Pt nanowire, deforming under uniaxial tensile stress.  Is there any examples of similar simulations that I can refer to?  How feasible it is to perform this simulation using the new "coarse-grained metadynamic" function?

The last question was asked as I intend to subsequently extend the simulation to 1000-atoms.

Thanks :).


Adrian.
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