Average Composition Conservation
Posted: Thu Jan 10, 2019 12:56 am
I'm simulating the nucleation and growth of a solid phase at grain boundaries in a solid matrix.
The nucleating phase is expected to grow with an enriched composition that is partitioned from the matrix.
I've noticed that the 'average concentration' of the partitioning component increases quite substantially over the course of the simulation.
It appears the the nucleating phase is growing at an enriched composition without requiring the diffusion of the enriching component to the interface, leaving the matrix with (almost) the nominal composition. (i.e. concentration is not conserved in the simulation.)
I'm coupling to a T-C ges file.
Is there a way to restrict the composition for a simulation so that the average concentration is conserved?
Thanks,
Josh
The nucleating phase is expected to grow with an enriched composition that is partitioned from the matrix.
I've noticed that the 'average concentration' of the partitioning component increases quite substantially over the course of the simulation.
It appears the the nucleating phase is growing at an enriched composition without requiring the diffusion of the enriching component to the interface, leaving the matrix with (almost) the nominal composition. (i.e. concentration is not conserved in the simulation.)
I'm coupling to a T-C ges file.
Is there a way to restrict the composition for a simulation so that the average concentration is conserved?
Thanks,
Josh