Contest 2012

Official Event of VisWeek 2012


Ferroelectric and polarization domains in barium titanate (BaTiO3)

  1. Detect and analyse phase transitions in computational material science!

  2. Dance with the atoms!

  3. Be a winner at VisWeek 2012!

The IEEE SciVis Contest 2012 is an official event of the IEEE VisWeek 2012.

The SciVis Contest 2012 targets the field of computational material science, in particular, atomic configurations. The goal is to devise a visualization that allows for exploring the phase transitions of a particular ferroelectric material when decreasing the temperature gradually.

Computational material science is an emerging interdisciplinary field of research. Its success is due on the one hand to the growing availability and performance of computational resources. On the other hand the development of new simulation strategies allows for a new type of simulations. The possibility of simulating phase transition is one of the major recent achievements. The detailed knowledge of the behavior of materials undergoing a transformation is relevant not only for basic research. This information is crucial for technological applications.

Ferroelectric materials are well known for their extensive

use as transducers, capacitors and recently as improved

memory devices. Among the most used materials, also

due to its robustness with respect to technical

manipulations and functional stability, BaTiO3

undergoes a series of phase transitions on decreasing

temperature, from a paraelectric cubic phase, to a

tetragonal, an orthorhombic, and, finally, to a

rhombohedral one.

A design approach to ferroelectric materials critically

depends on an accurate description of the microscopic

features associated with paraelectric-to-ferroelectric

phase transitions. The fine structures of domains,

domain walls, and domain boundary dynamics as well

as a precise understanding of local atomic

displacements can be accessed using adequate

potential models based on ab initio calculations and

advanced molecular dynamics simulations. For BaTiO3 a complex scenario of microscopic domains in the paraelectric (cubic) phase and in the ferroelectric (tetragonal) phase is obtained. The Visualization Challenge will address questions related to both the static and dynamic role of domain features, as well as their dependence on atom displacements.


© Gabriel Zachmann & Jean Favre. Web & data hosting courtesy of SDSC.

Last update: August 2, 2012


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