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IEEE SciVisContest
Ferroelectric and polarization domains in barium titanate (BaTiO3) Detect and analyze phase transitions in computational material science! Dance with the atoms! Be a winner at VisWeek 2012! The IEEE SciVis Contest 2012 is an official even More »
5 years ago

Ferroelectric and polarization domains in barium titanate (BaTiO3)

  • Detect and analyze phase transitions in computational material science!
  • Dance with the atoms!
  • Be a winner at VisWeek 2012!

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

Previous years' data is available in their respective folders of this community. If you would like more info on previous contests, please refer to the details as the UC San Diego site.

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 new types 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.

BaTO3 Displacements

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.

Figure 3

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.

Get the data here.

Previous years' data is available in their respective folders of this community. If you would like more info on previous contests, please refer to the details as the UC San Diego site.

Note: The data from 2011 is available upon request. Completely login-free access was removed due to Denial-of-Service attacks.

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