I'm trying to simulate the structure of B2 alloy Ti-Nb using the potential http://www.ctcms.nist.gov/potentials/Nb.html#Nb-Ti-Al
Created structure collapses with a large release of energy during relaxation. The lattice parameters were taken from the test report. The LAMMPS script is attached.
Josh Deetz
Not all potentials use the same units. Make sure your units are correct.
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Anton Yurievich Nikonov
Thanks for the answer.
Usually "units metal" is used for modeling of metals and alloys. But I tried "units real" which also can be used for atomic systems. It did not help.
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Alberto Fraile
Hi
Maybe the potential is not able to simulate correctly that structure? I would check what happens in NPT ensemble.
(Also the timestep seems too big, but maybe not important now)
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