graeme
08-02-2005, 11:19 AM
Andreas started a simulation to look at the dynamics in a grain boundary in copper today. This is a somewhat more tricky problem than we have considered in the past because atom in the boundary can see very low diffusion barriers. It will be interesting to see how it goes.
The potential is the same as was being used before in our Mg simulations, except with parameters appropriate for Cu. Hopefully there will be no problems due to the switch. The system is quite a bit smaller, so the time between results will decrease. I have also added some improvements to the code on the client side which will reduce the average number of force calls required to find each saddle point.
We'll be watching the system pretty closely over the next few days, so if problems arrise, we'll be on them quickly. Also, Andreas is in Denmark and I'm in the US so one of us should always be awake.
The potential is the same as was being used before in our Mg simulations, except with parameters appropriate for Cu. Hopefully there will be no problems due to the switch. The system is quite a bit smaller, so the time between results will decrease. I have also added some improvements to the code on the client side which will reduce the average number of force calls required to find each saddle point.
We'll be watching the system pretty closely over the next few days, so if problems arrise, we'll be on them quickly. Also, Andreas is in Denmark and I'm in the US so one of us should always be awake.