ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Theory and experiments: opponents in a close alliance

Date: 23.09.2013
Time: 1.15 p.m.
Place: Department of Physics, University of Lund, Sweden

Suzana Fries

Aristoteles approach to the understanding of nature did not include experiments. In his model women were supposed to have less teeth than men. It took some time till the experiment was done demonstrating that his prediction was incorrect.
During the last century many experiments were done which discover and determine materials behavior, however, only since the last years a quantum mechanical theoretical approach was developed and implemented that could, in a way, predicts some of the experimental facts related to phase stability. This success implied in a increased confidence on theoretical methods, with a subsequent detriment of experiments.

Now-a-days when many quantum mechanics theoretical predictions for materials properties as volumes, enthalpies of formation, heat capacity, bulk modules, elastic constants, etc.., it is shown that when one “ is counting the teeth” some surprises can appears. The figure shows an example where the bulk modulus predicted by the density functional theory for Al in the fcc crystal structure is compared to experiments. That kind of results enhance the importance of experiments as the theroretical predictions must be validated.

In this lecture, several examples will be shown where experiments are required, which will result in the improvement of the theoretical development and show how the CALPHAD method can coupled both methods serving to orient them to dedicated applications.

Financial support through ThyssenKrupp AG, Bayer MaterialScience AG, Salzgitter Mannesmann Forschung GmbH, Robert Bosch GmbH, Benteler Stahl/Rohr GmbH, Bayer Technology Services GmbH, the state of North-Rhine Westphalia, the European Commission in the framework of the ERDF is acknowledged.

Supporting information:

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