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




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(2011)PHYSICAL REVIEW B.83(18). Mark abstract 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.

Please use this url to cite or link to this publication: http://hdl.handle.net/1854/LU-1228703



Author: Kurt Lejaeghere , Stefaan Cottenier , Serge Claessens, Michel Waroquier and Veronique Van Speybroeck

Source: https://biblio.ugent.be/publication/1228703



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