Journal
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
Volume 29, Issue 1, Pages 17-23Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.calphad.2005.04.002
Keywords
-
Ask authors/readers for more resources
Ab initio calculations of the enthalpy of formation of bcc, fcc, and hcp Ru-Mo alloys have been performed for random, ordered, and partially ordered structures. The lattice stability of the bcc and hcp forms of Mo is isolated in order to compare the hcp-bcc difference calculated by ab initio and CALPHAD methods with experimental measurements of the enthalpy of formation of Ru-Mo alloys. The significance of this comparison in calculating the Mo-Ru phase diagram is illustrated. The results of these considerations suggest a rational method for coupling ab initio and CALPHAD techniques might be utilization of the ab initio methods for calculation of the isostructural energies of formation for binary bcc, hcp, and fee solutions while retaining the CALPHAD lattice stabilities in the calculation of phase diagrams. (c) 2005 Elsevier Ltd. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available