Modelling phase separation in Fe-Cr alloys : A continuum approach

Abstract: The formation of Cr-rich and Fe-rich domains upon ageing of an initially homogeneous Fe-Cr alloy at elevated temperatures (300-600 ºC) is commonly referred to as phase separation. The behaviour originates from a miscibility gap in the Fe-Cr phase diagram. The boundary of the miscibility gap is denoted the binodal, and the line where the second derivative of the molar Gibbs energy w.r.t. composition is zero, the spinodal. In the region between the binodal and spinodal lines, the phase separation is said to occur by means of nucleation and growth. Inside the spinodal line, no thermally activated nucleation event is needed, and the initially homogeneous alloy decomposes "spinodally" into Cr-rich and Fe-rich regions. This type of phase transformation can be viewed as a continuous build up of Cr-rich regions, that also are interconnected, forming a microstructure characteristic for alloys decomposed spinodally. Phase separation has been of great interest within the metallurgical community as well as industry, due to its embritteling effect. Phase separation in Cr-rich ferritic steels, and thus embrittlement, sets a practical upper service temperature of ~300 ºC for Cr-containing ferrites. It is desirable to develop understanding and modelling capability for decomposing alloy systems, since such knowledge could be used to relieve the limitation in service temperature. The current work has been focused around the development and use of computer simulations, using thermodynamic and kinetic input from databases, in order to progress towards alloy design where decomposition is minimized. Simulations in this work are based on solving the so called Cahn-Hilliard equation, where an important parameter is the gradient energy, since it influences both the morphology and rate of decomposition in the simulations. An attempt at formulating a general model for the gradient energy coefficients in multi-component systems has been made, but has yet to be properly tried against experimental data. Improvements, and insights, to the initial state used in simulations has also been achieved. The combination of above mentioned efforts is a step towards a predictive tool for decomposition of complex alloys. Such a tool could not only be an aid in future alloy design, but also be used as an aid as a diagnosis tool in life time assessment of critical components already in use and thereby difficult to assess on site by means of in-destructive testing, typically components in nuclear power facilities.