Nanokit

--A nanoscale interface and defects modeling tool

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The development of High-level programming language make computer understand human language more convenient than before. However, in the field of computational materials science, this is still not the case. Considering unpleasant and time-consuming pre-post processes are always required to guide computer to do what we want, I want to develop a code, that can be further developed to be a language specifically for computational materials science following the successful mathematical prototype MATLAB, to make life easier for guys who want to do calculations of materials properties. This leads to the idea of coding for Nanokit. Depending on its functionality, the code would be divided into several parts. The features of each part can be described below:

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• LatticeKit:

  • Symmetry operations of lattice.

  • Generating simulation lattices with interface/surface, chirality​, lattice defects, configurational disorder and amorphousness. 

  • Apply strain field into lattice for various materials geometry.

• AutoKit:

  • Automated job preparation and submission​

  • Job status monitoring and debugging

  • Automated data postprocessing

• ElectronKit:

  • Static electronic properties calculation, such as effective mass, deformation potential, orbital wavefunction, charge transfer​ et al.

  • Transport property prediction based on Boltzmann theory.

• ThermalKit:

  • Phase stability diagrams constructing on various state variable space, such as composition, charge, temperature, strain states,chemical potential etc.
  • Phonon transport and vibrational property calculation.​​

• ClusterKit (lite version in Github):

  • Cluster expansion automator to multi-component systems.

  • Cluster algorithms are implemented for energy description and thermal dynamic simulation of solid solution with all composition ranges.

  • Monte Carlo simulations for equilibrium states at finite temperature.

  • Kinetic Monte Carlo simulation of diffusion with non-dilute solid solution with non-dilute concentration of vacancies.

 

The source code is now hosted in github private repository, it would be made public when it is about time. However, if you ever feel interested or want to contribute to this code, please feel free to contact for details.