ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Theory and experiments: opponents in a close alliance

Date: 24.09.2012
Time: 17:00 p.m.
Place: TOFA 2012, Discussion Meeting on Thermodynamics of Alloys, Pula, Croatia

Suzana Fries

Aristotle’s approach to the understanding of nature did not include experiments. In his model
women were supposed to have less teeth than men. It took sometime till the experiment was
done demonstrating that his prediction was incorrect.
During the last century many experiments were done which discover and determine materials
behaviour, 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 theoretical predictions must be validated.

Supporting information:

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