Higher-Order Boundary Conditions - Part 1

cortner / JuLIPMaterials.jl

Collection of Tools for Computational Materials Science

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Higher-Order Boundary Conditions - Part 1 #11

Open cortner opened 6 years ago

cortner commented 6 years ago

CC @thudso @jjbraun

I want to use this issue to discuss anything coming up in the implementation for the next paper.

TODO

[x] Linear elasticity solutions: I believe Tom has finished this, all tests pass ok
[x] CLE Dislocation predictor: I believe this is not yet running correctly, tentatively assigning this to Tom?
[x] Cauchy-Born: done
[x] PDE solver to solve at least for the next-order corrector
[ ] Atomistic Green's Function
[ ] Computation and convergence test for the dipole tensor
[ ] Implementation of the predictor-corrector iteration for point defects
[ ] Implementation of the predictor-corrector iteration for screw dislocations

Am I missing anything?

cortner commented 6 years ago

@thudso @jjbraun can either of you remind me whether we actually need the Lattice Green's function in a first instance? I can't quite remember what the conclusion was.

thudso commented 6 years ago

CLE dislocation predictors are running fine (tests pass); I don't think you're missing anything. If I remember right, I think we can do without the atomistic Green's function, but then we do definitely need to solve the PDE (but @jjbraun can confirm!).

cortner commented 6 years ago

so are you saying you are actually getting the correct decay rates for the forces?

thudso commented 6 years ago

Ah, sorry; I had forgotten about this issue. I will look into it.

On 9 Mar 2018, at 20:58, Christoph Ortner notifications@github.com<mailto:notifications@github.com> wrote:

so are you saying you are actually getting the correct decay rates for the forces?

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cortner commented 6 years ago

This shows the convergence of the dipole tensor for a vacancy in a Lennard-Jones FCC material. @jjbraun does this match your result? If not, what are possible reasons? (e.g. I didn't pre-relax, i.e. the reference crystal is not stress-free, could this be a problem?)