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Materials (Basel). 2019 Feb 5;12(3). pii: E492. doi: 10.3390/ma12030492.

The Significance of Entropy in Grain Boundary Segregation.

Author information

1
Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 1999/2, 182 21 Prague 8, Czech Republic. lejcekp@fzu.cz.
2
Max-Planck-Institute for Intelligent Systems, Heisenbergstr. 3, 70569 Stuttgart, Germany. s.hofmann@is.mpg.de.
3
Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 1999/2, 182 21 Prague 8, Czech Republic. paidar@fzu.cz.

Abstract

The role of entropy in materials science is demonstrated in this report in order to establish its importance for the example of solute segregation at the grain boundaries of bcc iron. We show that substantial differences in grain boundary chemistry arise if their composition is calculated with or without consideration of the entropic term. Another example which clearly documents the necessity of implementing the entropic term in materials science is the enthalpy-entropy compensation effect. Entropy also plays a decisive role in the anisotropy of grain boundary segregation and in interface characterization. The consequences of the ambiguous determination of grain boundary segregation on the prediction of materials behavior are also briefly discussed. All the mentioned examples prove the importance of entropy in the quantification of grain boundary segregation and consequently of other materials properties.

KEYWORDS:

entropy; grain boundaries; materials properties; solute segregation; thermodynamics

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