MEAM potential- B1 reference structure

Dear All
I have used MEAM potential for Al2O3 Crystal.
I have used the “B1” structure for reference structure as I read from Baskes paper. the following is the Al-O parameter in AlO.meam file.

lattce(1,2)=‘b1’
Ec(1,2) = 4.000
alpha(1,2) = 4.5
re(1,2) = 1.97

the final result of my simulation for total energy per atom is approximately 4 but the Ec for Al2O3 is 6.3 .
I have a couple of question:
1- is it correct to use B1 structure for Al2O3 (hcp structure)?
2- is there any suggestion to reach the correct Ec for Al2O3 in my simulation?

thanks
mohammad

Dear mohammad,

1- is it correct to use B1 structure for Al2O3 (hcp structure)?

Yes, it is correct. Baskes made it for simplicity.

2- is there any suggestion to reach the correct Ec for Al2O3 in my simulation?

Impossible to discuss without seeing your meam files

I also note that meam potential for Al2O3 is rather old. You can not get reasonable elastic properties with this potential.

Grigory Smirnov