Hi,
I am looking for a LJ-type potential for Titanium. Does anyone have idea about it ? Actually, I tried the EAM potentials for Ti but it didn't work out at least while calculating the phase stability. It shows completely wrong ordering of the different phases of Ti at 0K.
Thus I want to try may be a LJ type potential of Ti just to check whether it can capture the correct ordering of the Ti phases at 0K.
Any kind idea would be acknowledged. Thanks and regards !
As far as I know, titanium is very difficult to model correctly with classical MD.
Perhaps this paper may help:
http://iopscience.iop.org/1742-6596/402/1/012001
Dear Matin, you're absolutely right. Titanium is very difficult to model correctly with classical MD. I do DFT but I am just interested to model with classical MD as well. Thanks for the paper, I will go through it.
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