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WEB Free energies of segregation: thermodynamic integration at grain boundaries using pyiron

Thursday (27.02.2020)
15:50 - 15:50 Poster Room
Part of:
- Poster *web*Simulation of Spinning Processes with Experimental Validation 1 Stefan Hermanns
- Poster *web*Screening Solubility-Enhancing Coformers in Amorphous Solid Dispersions: a Group Contribution based Miscibility Method 1 Milad Asgarpour Khansary
- Poster *web*Thermal emission of colloid-based plasmonic structures for radiative cooling 1 Kishin Matsumori
- Poster *web*Free energies of segregation: thermodynamic integration at grain boundaries using pyiron 1 Dr. Liam Huber
- Poster *web*Effective mobility of BCC dislocations in two-dimensional discrete dislocation plasticity 1 Tarun Katiyar
- Poster *web*Parallelizable electrocatalytic oxygen evolution reactions on metal phosphides 1 Seulgi Ji
- Poster *web*Computer Aided Reliability by additive manufacturing of components with locally varied properties 1 Dr. Iliya Radulov
- Poster *web*Numerical Study of Solidification in Metallic Droplet 1 Dandan Yao
- Poster TBA -
- Poster TBA -
- Poster *web*Investigation of hexagonal beryllium grain boundaries under irradiation with atomistic modelling and simulation 1 Dipl.-Ing. Thomas Le Crane
- Poster TBA -
- Poster *web*Thermodynamic assessment and modelling of interactions in liquid Ni alloys/oxide systems 1 Saverio Sitzia
- Poster *web*The limiting effect of interfacial band alignment on efficiency of earth-abundant chalcogenide photovoltaic materials 1 Dr. Elaheh Ghorbani
- Poster *web*HMC hub matter for as a resource for materials research in the German research landscape 1 Dr. Oonagh Mannix
- Poster *web*Nanoindentation of Al: Molecular dynamics simulations and dislocation dynamics simulations 1 Sa-Ly Dang
- Poster *web*Rational Design of Metal Anchored Carbon Quantum Dots as Optimal Efficient Electrocatalysts for Hydrogen production Using Machine Learning and High-throughput Experimentation 1 Yujin Chae
- Poster *web*Correlating Raman Spectra of Ibuprofen, Nicotinamide and Their Dimers 1 Milad Asgarpour Khansary
- Poster *web*High Throughput Screening for Electrochemical Nitrogen Reduction for the Ammonia Synthesis via Machine Learning 1 JaeHyoung Lim
- Poster Thermodynamic investigation of oxidation behavior of NiAl intermetallics with embedded Cr and Mo 1 Golnar Geramifard

Session -M: Modelling, Simulation, and Data
Belongs to:
Topic X: Poster Session

Microstructural evolution in metallic systems is thermodynamically driven by the reduction of free energy in the system. The segregation of solute atoms to grain boundaries thus plays a key role in influencing this evolution, first by reducing the interfacial energy of a boundary through favourable segregation, and second in the form of solute-drag by introducing an energy barrier to further motion of the boundary which hinders coarsening. In this work, we calculate not only the enthalpy of segregation, but rather use thermodynamic integration to compute the free energy of segregation for solutes at grain boundaries in Al as a function of temperature. This allows us to compute the 'defect phase diagram' for a particular boundary by looking at the range of chemical potentials over which a given configuration of solute decoration remains energetically most favourable.

To implement this scheme, we use a cyclic-graph approach inside the pyiron computational framework. Many atomistic simulation algorithms rely on a shared set of common operations; by encoding these operations as vertices inside the cyclic graph, we demonstrate one way that pyiron can be used for rapid prototyping of complex simulation protocols. By building a library of such vertices, the barrier to implementing new algorithms (i.e. graphs) is only the construction of the few vertices unique to that algorithm, and the ordering of the vertices in the graph. We briefly provide other examples of this approach, including quantum mechanical/molecular mechanical coupled calculations, and the finite string method for calculating transition paths.

Dr. Liam Huber
Max-Planck-Institut für Eisenforschung GmbH
Additional Authors:
  • Raynol Dsouza
    Max-Planck-Institut für Eisenforschung GmbH
  • Dominik Gehringer
    Montanuniversität Leoben
  • Jan Janssen
    Max-Planck-Institut für Eisenforschung GmbH
  • Prof. Dr. Joerg Neugebauer
    Max-Planck-Institut für Eisenforschung GmbH