There are various simulation methods available such as Monte Carlo etc. How to start with any material for simulation of its defects and impurities? How can we use simulation in synthesizing any material?
AS you mention Monte Carlo simulation, I assume that there is a degree randomness in defects in materials you deal with. You may try polynomial chao expansion or Kriging. Eitehr method is more efficent as a surrogate model.
I am not sure if you are asking about a FEM-based package to model defects or any method/package that is able to do that. Anyway, I use molecular dynamics simulations using LAMMPS to simulate defects and crack propagation in both structured and amorphous materials.
It all depends on on what you want to simulate. If it's a probabilistic model then you can go into Monte Carlo but if the defect and location is known you can use almost any solid mechanics FEM package or write a program using transport equations-mass, heat and fluid and accompanying velocity equations. I think you may need to do a thorough literature review of this area of simulation so that you deal with the model most appropriate for your situation.
Depends on what we are simulating. If it's effect of dopant on radioactivity in the solid state then we have to see its effect on the surrounding parent material atoms but if we're simulating its diffusion during solidification, then we have to get its transport properties and diffusion model during solidification. Maybe we can have more insight into the problem you're trying to solve.
Actually we are trying to simulate the doping of carbon into Al2O3 matrix. Pure Al2O3 is melted in graphite ambience/crucible in high temperature vacuum induction furnace and it results Al2O3:C. The doping of carbon is found to be of ppm level in Al2O3:C. Carbon is assumed to replace Al atom in the lattice or it can sit near vicinity though there are no experimental evidence about the exact location of carbon. In the process oxygen vacancies are also formed which works as luminescence centers. So, in this particular problem, what basics inputs should we start with and how to find the location of carbon.
What is happening there is very interesting. This is doping of C into the matrix in a unique way. Obviously not all the Al is replaced by C or sitted near the Al atom. The initial thing to do is find out what has happened by high imaging electron microscopy studies of the resultant compound to find out the extent of doping. If it's randomized or located at some area in the resultant product. Also, if it's sitted or replaced the Al atom- We may find the cpd from XRD analysis. If the siting of the doped is massive towards a region we begin to look at it from effect of surface wetting resulting in little Marangoni flows. The theory could be C wanting to displace Al from the matrix from Ellingham diagram for oxides. So we need to analyse the compound using electron microscopy studies and then we can begin to predict its flow and then this can be modeled.
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