화학공학소재연구정보센터
International Journal of Hydrogen Energy, Vol.38, No.20, 8471-8477, 2013
Hydrogen effect on thermodynamic stability of gamma- and epsilon-phases in a Fe-Cr-Mn solid solution
Ab initio calculations of the cohesion energy in the fcc gamma- and hcp epsilon-phases of the hydrogen-free and hydrogen-charged Fe50Cr25Mn25 solid solutions are carried out in order to estimate the hydrogen effect on the gamma -> epsilon transformation. It is obtained that, at hydrogen contents within the range of 20-35 at.%, the fcc and hcp structures reveal a comparable thermodynamic stability with some preference for the hcp one. With further increase in the hydrogen content, the fcc phase is again stabilized. The comparison with similar calculations for the Fe50Cr25Ni25 solid solutions shows that, in contrast to expectations, the substitution of nickel for manganese in the austenitic steels retards the hydrogen-induced gamma -> epsilon transformation. The obtained results are also compared with available experimental data and discussed in terms of stacking fault energy changed under combined hydrogen, nickel and manganese effects. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.