Theoretical Calculation of Properties
and Structure of Materials

The field deals with the use of theoretical and computational tools for understanding the processes that take place in materials. 

Theoretical-computational analysis contributes to understanding the relationship between composition, structure, and behavior of materials. We study the development and use of computational tools based on physical and chemical principles in order to create “working equations” that can be solved using a computer. The research is based on theories such as quantum mechanics theory. Using computational tools it is possible to save time and cost of laboratory experiments and even understand in more depth experimental processes. Properties of materials that can be observed with simulation include mechanical properties, electronic properties, chemical reactions and magnetic reaction. You can get a deep understanding of the atomic factors that affect material properties and thus improve the functionality of the materials and even the design new and more efficient materials.

The Department of Materials Science and Engineering at the Technion is a major source of knowledge in research and development of the following topics:

  • Computerized imaging of charge transport and reactivity of materials
  • Development of computational and theoretical tools for materials
  • Modeling materials for the automotive and electronics industry
  • Development of new materials through computational scanning
  • Comparison between theory and experiment and providing theoretical explanations for measurements

For more information visit our Computational Group

Assoc. Prof. Maytal Caspary Toroker