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Abstract The pseudo-potential Density Functional Theory (PP-DFT) combined with the statistical Wagner-Schottky model, are applied to study the Fe-xMn-(26-x)Cr–5Mo–3Cu-0.6C-0.7 N austenitic alloys (x = 6, 9, 12 and 15 wt%). The obtained results show… Click to show full abstract
Abstract The pseudo-potential Density Functional Theory (PP-DFT) combined with the statistical Wagner-Schottky model, are applied to study the Fe-xMn-(26-x)Cr–5Mo–3Cu-0.6C-0.7 N austenitic alloys (x = 6, 9, 12 and 15 wt%). The obtained results show that the rigidity and the thermal vacancy behavior is very sensitive to the system composition. The overall system stability is found to be governed by the presence of nitrogen. Both carbon and nitrogen favor the vacancy creation at T∼1200K and prevent the thermal vacancy activation at T∼1600K. Interestingly, beyond 1273K, carbon atom could migrate toward the substitution sites while nitrogen atoms do not leave their favorable octahedral sites.
Journal Title: Journal of Alloys and Compounds
Year Published: 2020
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