LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
[lammps-users] Help with Miyake potential
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[lammps-users] Help with Miyake potential


From: sankha mukherjee <sankha.mukherjee2@...24...>
Date: Tue, 22 Aug 2017 21:37:11 -0400

Dear LAMMPS users,

The aim of my project is to study the behavior of molten slags (ceramics) of varying composition. To study slags one has to take a mixture of ceramics and melt them at very high temperature. Miyake potential which belongs to the family of Buckingham potentials is used for Al, O, Si, Ca, K, Na systems. While in the past I have worked with Stillinger-Weber, Tersoff, ReaxxFF potentials, Miyake potential is difficult for me. I have tried a lot, but when I try using more than one type of atom the simulation box just blows up or loose atoms or nan temperature.

I have tried energy minimization, nve/limit (because I generate atoms randomly), npt, nve, nvt. Have played around with the composition, temperature nothing seems to work. I think I am making mistake with the potential parameters. I know it is an advanced problem, and no one in my research group seems to know how to deal with it. It would be kind if any one of you take a look and help me solve this problem. I am attaching my input file with this email and the citation for Miyake potential.

A. Miyake, "Interatomic potential parameters for molecular dynamics simulation of crystals in the system K2O-Na2O-CaO-MgO-Al2O3-SiO2" Miner. J., 20 (1998), pp. 189-194

Thanks

Sankha Mukherjee

Attachment: input.in
Description: Binary data