I was calculated the mechanical response of a graphene sheet of 800 atoms by evaluating stress-strain curve(attached file) using molecular dynamics simulation with Tersoff potential and stain rate of 5.10^9 s-1. As you can see the stress is very low and the failure strain (0.2), i was modified the R and D values in tersoff potential (attached file), but without any change at stress just the failure strain point was modified.
i did the same work with optimized Tersoff potential (attached file) ,even that the stress stay low.
i really appreciate any suggestion to solve this issue
regards
thank you sir for your reply, do you mind please to clarify how can i set the thickness to 3.4 angstrom. which command or..honestly i don't know how
best regards
Do you mean by thickness the length of the simulation box in the z direction?
Yes I mean you have to set the length of the simulation box in i.e. z direction, to 3.4 ang.
ok sir i will set the thickness to 3.5 angstrom and i reply how the graph will looks like
Sorry to take all this time to post my curve, but i was looking for solution to my problem, i set the graphene thickness to 3.35 angstrom and i modified R and D to the values 2.00 and 0.00 respectively in original tersoff potential i found this (attached file) ,when i use optimized tersoff with the modification in cut-off i got a error message ''lost atoms'' what's going on? is there something missing?
best regards
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