[lammps-users] Calculation of chemical potential difference of Medium entropy alloy CrCoNi

Hi Lammps users,
My name is Xue Baoshuai. I am a postgraduate student.Recently I have been calculating the chemical potential difference between Cr and Ni,Co and Ni of entropy alloy CrCoNi.I use the fix atom/swap command in LAMMPS for mixed molecular dynamics and Monte Carlo under semi-canonical ensembleI use the fix atom/swap command in LAMMPS for mixed molecular dynamics and Monte Carlo under semi-canonical ensemble.By replacing some of the Ni atoms with Cr, the chemical potential difference I understand between the two elements is equal to the total energy of the atomic model after Cr replaced Ni minus the total energy of the atomic model before Cr replaced Ni, divided by the number of replacement atoms is the chemical potential difference between the two elements.There is no current calculation of chemical potential difference in molecular dynamics, only in first Principles.I don’t know who has calculated it, but I hope to give some useful suggestions.
We look forward to your suggestions and methods in this regard.
Xue Bao Shuai
July 7, 2021, 7:30pm, 10pm

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