Computational Materials: Difference between revisions

From Intelligent Materials and Systems Lab
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* Robert Aare
* Robert Aare
* ....
* ....
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=== Bachelor's theses ===
=== Bachelor's theses ===

Revision as of 12:58, 10 April 2018

Our vision, goal and what we do

Simulations heat and mechanicals stress of FCC metal in multiscale framework.
Simulations heat and mechanicals stress of FCC metal in multiscale framework.

All levels from atomistic to macroscopic Ability to develop and implement new methods, if needed Capacity to conduct multi scaling

Practical applications: 

* Mechanics
* CFD (turbulent & laminar)  
* Heat transport
* Electric and magnetic fields
* Chemical reactions
* Acoustics
* Multiphysics combinations of these phenomena!






Image gallery

  • Some simulation results

  • "Shear strain field around nanovoid in MD and FEM"

  • "Stress in Cu during tensile testing"

  • Multiscale.png
  • Multiscale.png
  • Multiscale.png
  • Multiscale.png
  • Multiscale.png



Tools we use

  • Comsol Multiphysics [1]
  • LAMMPS [2]
  • DEAL.II open source finite element library [3]
  • OpenFOAM CFD [4]


Molecular Dynamics simulations

Good text for MD, some animations, pictures


Research Projects

Ongoing Activities

Glory and Success

Student projects



Members

IMS Simulations Tartu group

  • Vahur Zadin
  • Simon Vigonski
  • Heiki Kasemägi
  • Priit Priimägi
  • Kristian Kuppart
  • Faiza Summer
  • Robert Aare
  • Ats Aasmaa
  • (Mihkel Veske, in Helsinki University)


Friends and collaborators

  • Flyura Djurabekova (Helsinki University)
  • Ville Jansson (Helsinki University)
  • Walter Wuench (CERN)
  • Daniel Brandell (Uppsala University)

Publications

(All references in Harvard style from Google Scholar)

  1. Baibuz, E., Vigonski, S., Lahtinen, J., Zhao, J., Jansson, V., Zadin, V. and Djurabekova, F., 2018. Data sets of migration barriers for atomistic Kinetic Monte Carlo simulations of Cu self-diffusion via first nearest neighbour atomic jumps. Data in Brief, 17, pp.739-743
  2. Zadin, V., Veske, M., Vigonski, S., Jansson, V., Muszynski, J., Parviainen, S., Aabloo, A. and Djurabekova, F., 2018. Simulations of surface stress effects in nanoscale single crystals. Modelling and Simulation in Materials Science and Engineering.
  3. Metspalu, T., Jansson, V., Zadin, V., Avchaciov, K., Nordlund, K., Aabloo, A. and Djurabekova, F., 2018. Cu self-sputtering MD simulations for 0.1–5 keV ions at elevated temperatures. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 415, pp.31-40.
  4. Vigonski, S., Jansson, V., Vlassov, S., Polyakov, B., Baibuz, E., Oras, S., Aabloo, A., Djurabekova, F. and Zadin, V., 2017. Au nanowire junction breakup through surface atom diffusion. Nanotechnology, 29(1), p.015704.
  5. Kyritsakis, A., Veske, M., Eimre, K., Zadin, V. and Djurabekova, F., 2017. Thermal runaway and evaporation of metal nano-tips during intense electron emission. arXiv preprint arXiv:1710.00050.
  6. Priimägi, P., Kasemägi, H., Aabloo, A., Brandell, D. and Zadin, V., 2017. Thermal Simulations of Polymer Electrolyte 3D Li-Microbatteries. Electrochimica Acta, 244, pp.129-138.
  7. Baibuz, E., Vigonski, S., Lahtinen, J., Zhao, J., Jansson, V., Zadin, V. and Djurabekova, F., 2017. Migration barriers for surface diffusion on a rigid lattice: challenges and solutions. arXiv preprint arXiv:1707.05765.
  8. Veske, M., Kyritsakis, A., Eimre, K., Zadin, V., Aabloo, A. and Djurabekova, F., 2017. Dynamic coupling of a finite element solver to large-scale atomistic simulations. arXiv preprint arXiv:1706.09661.
  9. Yanagisawa, H., Zadin, V., Kunze, K., Hafner, C., Aabloo, A., Kim, D.E., Kling, M.F., Djurabekova, F., Osterwalder, J. and Wuensch, W., 2016. Laser-induced asymmetric faceting and growth of a nano-protrusion on a tungsten tip. APL Photonics, 1(9), p.091305.
  10. Mets, M., Antsov, M., Zadin, V., Dorogin, L.M., Aabloo, A., Polyakov, B., Lõhmus, R. and Vlassov, S., 2016. Structural factor in bending testing of fivefold twinned nanowires revealed by finite element analysis. Physica Scripta, 91(11), p.115701.
  11. CLIC, T., Boland, M.J., Felzmann, U., Giansiracusa, P.J., Lucas, T.G., Rassool, R.P., Balazs, C., Charles, T.K., Afanaciev, K., Emeliantchik, I. and Ignatenko, A., 2016. Updated baseline for a staged Compact Linear Collider. arXiv preprint arXiv:1608.07537.
  12. Priimägi, P., Brandell, D., Srivastav, S., Aabloo, A., Kasemägi, H. and Zadin, V., 2016. Optimizing the design of 3D-pillar microbatteries using finite element modelling. Electrochimica Acta, 209, pp.138-148.
  13. Veske, M., Kyritsakis, A., Djurabekova, F., Aare, R., Eimre, K. and Zadin, V., 2016, July. Atomistic modeling of metal surfaces under high electric fields: Direct coupling of electric fields to the atomistic simulations. In Vacuum Nanoelectronics Conference (IVNC), 2016 29th International (pp. 1-2). IEEE.
  14. Veske, M., Parviainen, S., Zadin, V., Aabloo, A. and Djurabekova, F., 2016. Electrodynamics—molecular dynamics simulations of the stability of Cu nanotips under high electric field. Journal of Physics D: Applied Physics, 49(21), p.215301.
  15. Vigonski, S., Veske, M., Aabloo, A., Djurabekova, F. and Zadin, V., 2015. Verification of a multiscale surface stress model near voids in copper under the load induced by external high electric field. Applied Mathematics and Computation, 267, pp.476-486.
  16. Zadin, V., Kasemägi, H., Valdna, V., Vigonski, S., Veske, M. and Aabloo, A., 2015. Application of multiphysics and multiscale simulations to optimize industrial wood drying kilns. Applied Mathematics and Computation, 267, pp.465-475.
  17. Eimre, K., Parviainen, S., Aabloo, A., Djurabekova, F. and Zadin, V., 2015. Application of the general thermal field model to simulate the behaviour of nanoscale Cu field emitters. Journal of Applied Physics, 118(3), p.033303.
  18. Vigonski, S., Djurabekova, F., Veske, M., Aabloo, A. and Zadin, V., 2015. Molecular dynamics simulations of near-surface Fe precipitates in Cu under high electric fields. Modelling and Simulation in Materials Science and Engineering, 23(2), p.025009.
  19. Zadin, V., Krasheninnikov, A.V., Djurabekova, F. and Nordlund, K., 2015. Simulations of electromechanical shape transformations of Au nanoparticles. physica status solidi (b), 252(1), pp.144-148.
  20. Zadin, V., Pohjonen, A., Aabloo, A., Nordlund, K. and Djurabekova, F., 2014. Electrostatic-elastoplastic simulations of copper surface under high electric fields. Physical Review Special Topics-Accelerators and Beams, 17(10), p.103501.
  21. Zadin, V., Brandell, D., Kasemägi, H., Lellep, J. and Aabloo, A., 2013. Designing the 3D-microbattery geometry using the level-set method. Journal of Power Sources, 244, pp.417-428.



Defended theses

Masters Theses

  • Kristjan Eimre
  • Kristian Kuppart
  • Robert Aare
  • ....



Bachelor's theses

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