Equilibrium Vacancy Concentration Driven by Undetectable Impurities

Thomas Schüler; Caroline Barouh; Maylise Nastar; Chu-Chun Fu

doi:10.1103/PhysRevLett.115.015501

Journal articles

Equilibrium Vacancy Concentration Driven by Undetectable Impurities

Thomas Schüler ^{1, 2, *} Caroline Barouh Maylise Nastar ^{3, 2} Chu-Chun Fu ^{3, 2}

* Corresponding author

1 Institute for Cognitive Science

2 CEA-DES (ex-DEN) - CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire)

3 SRMP - Service de recherches de métallurgie physique

Abstract : By means of ab initio calculations combined to statistical mechanics, we provide new evidence that an experimentally undetectable tiny amount of impurities can be responsible for drastic changes in vacancy concentrations ([V]), inducing large deviations from an Arrhenius law even at low temperature. It is the case of O and N in α-Fe. The present finding is fully compatible with existing experiments, and changes the previous common vision that C has the dominant effect. This study provides a route for bridging the longstanding theoretical-experimental gap on the prediction of [V] in metals.

Keywords : Equilibrium Vacancy Concentration

Document type :

Journal articles

Domain :

Physics [physics] / Nuclear Theory [nucl-th]

Physics [physics] / Nuclear Experiment [nucl-ex]

Complete list of metadatas

https://hal-cea.archives-ouvertes.fr/cea-02384659
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Submitted on : Thursday, November 28, 2019 - 2:41:35 PM
Last modification on : Thursday, June 25, 2020 - 2:54:03 PM

Equilibrium Vacancy Concentration Driven by Undetectable Impurities

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Equilibrium Vacancy Concentration Driven by Undetectable Impurities

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