I can make alpha-quartz in lammps, but the surface does not look like the reported alpha-quartz (Applied Physics Letters 93, 181911 (2008); doi: 10.1063/1.3021398). In Materials Studio, there is a function "build-surface“, it might be useful. However, I am not sure how can I add Si on that surface and generate an input file used for lammps. I think I might need cleave the quartz to form a surface, but still not confident how to carry out. Any suggestions? Thanks!
How does your surface look like? How it should look like? Which format you need into?
Lammps can take a simple xyz file. Why dont you try making the surface in Avogadro?
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Thank you very much, Dr. Fernando! After your answer, I did some reading. I think if I can start with (0001) surface, it will be good.
I think if I can prepare some surface (such as typeI, II and III) as shown in the attached file, it will be great.
Thanks!
Article Finding stable α-quartz (0001) surface structures via simulations
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