Computational Materials: Difference between revisions

Revision as of 11:40, 10 April 2018

Our vision, goal and what we do

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!

Tools we use

Comsol Multiphysics
LAMMPS
Deal.II
OpenFOAM

Molecular Dynamics simulations

Good text for MD, some animations, pictures

Research Projects

Ongoing Activities

PUT 1372 - Mechanisms of vacuum arching in high electric field systems

Glory and Success

Student projects

Materjalidefektide simuleerimine kõrgetes elektriväljades

Members

IMS Simulations Tartu group

Vahur Zadin
Simon Vigonski
Heiki Kasemägi

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)

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
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.
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.
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.
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.
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.
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.
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.
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.

Defended theses

Masters Theses

Kristjan Eimre
Kristian Kuppart
Robert Aare
....

@@ Line 60: / Line 60: @@
 # 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.
 # 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.
+#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.
+#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.
+#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.
+#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.
+#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.

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