Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: The Fe-Mo system

作者：Lejaeghere Kurt^*; Cottenier Stefaan; Claessens Serge; Waroquier Michel; Van Speybroeck Veronique

来源：Physical Review B, 2011, 83(18): 184201.

DOI：10.1103/PhysRevB.83.184201

We demonstrate how a limited number of ab initio calculations in combination with a simple Debye model can predict a concentration- and temperature-dependent mixing enthalpy for a binary system. Fe-Mo is taken as a test case, and our predictions are compared with phase diagram information and a recently measured heat of solution for Mo in Fe. Crystallographic and magnetic information is calculated for the lambda and mu intermetallic phases in the Fe-Mo phase diagram as well. The present methodology can be useful for making a quick survey of mixing enthalpies in a large set of binary systems, in particular in the dilute concentration ranges where tabulated data are often lacking and where CALPHAD-style modeling is less reliable.

• 出版日期2011-5-3