[QE-users] Collapse of 316L stainless steel structure

[Yuvam Bhateja]

Greetings,

I am trying to simulate 316L stainless steel structure with the FCC Fe unit cell as the base. My system has total 108 atoms and I have replaced Fe with Ni and Cr to match the composition of 316L steel.

I have structurally optimized my Fe supercell before making the substitution. Everything is in order, however, my 316L keep collapsing inwards. Both relax and vc-relax is causing the same issue. It is not retaining the cuboidal shape but becoming distorted (towards becoming a sphere). I have tried different kinds of pseudopotentials: PBE, PBEsol with either PAW or USPP. All of them are working for Fe supercell but none on the steel. I have tried to make the substitution fairly random and homogeneous.

Can someone suggest what can I do to achieve a stable structure?

Thanks
Yuvam Bhateja
Department of Chemistry, Materials and Chemical Engineering "Giulio Natta"
Politecnico Di Milano
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