Volume decrease in superheating

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1

Dear Lammps developers,

I was doing some superheating process to observe atomic volume change and hysteresis around melting point, and i encountred to the volume decrease instead of volume increase. I have attached a graph. please find it.

I have used periodic boundary condition in the three directions and npt ensemble to heat up the crystal, which is a 101010 unit cell.

I wonder if you could tell me what’s gone wrong in my simualtion.

Best regards

volume.png

2

Dear Lammps developers,

I was doing some superheating process to observe atomic volume change and hysteresis around melting point, and i encountred to the volume decrease instead of volume increase. I have attached a graph. please find it.

I have used periodic boundary condition in the three directions and npt ensemble to heat up the crystal, which is a 101010 unit cell.

I wonder if you could tell me what’s gone wrong in my simualtion.

Best regards

volume.png

3

Dear Lammps developers,

I was doing some superheating process to observe atomic volume change and hysteresis around melting point, and i encountred to the volume decrease instead of volume increase. I have attached a graph. please find it.

I have used periodic boundary condition in the three directions and npt ensemble to heat up the crystal, which is a 101010 unit cell.

I wonder if you could tell me what’s gone wrong in my simualtion.

Best regards