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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