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Equilibrium Vacancy Concentration Driven by Undetectable Impurities

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.
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Thomas Schüler, Caroline Barouh, Maylise Nastar, Chu-Chun Fu. Equilibrium Vacancy Concentration Driven by Undetectable Impurities. Physical Review Letters, American Physical Society, 2015, 115 (1), ⟨10.1103/PhysRevLett.115.015501⟩. ⟨cea-02384659⟩



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