کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1559509 | 999366 | 2008 | 6 صفحه PDF | دانلود رایگان |
The thermodynamic properties of the Mo–Ru binary σσ-phase are investigated using a combination of ab initio calculations and CALPHAD modeling. Total energy calculations have been performed for the complete set of 32 end-member compounds of a 5-sublattice compound energy model. The internal crystallographic parameters for each end-member compound have been determined by minimising the total energy. A simpler, 3-sublattice model of the Mo–Ru σσ-phase is formulated on the basis of calculated total energies. The site occupancy is acquired by minimising the free energy given by the compound energy model. A strong preference of Mo and Ru towards high-coordination sites and icosahedral sites in the Mo–Ru σσ-phase is found and analysed in terms of the electronic structure.
Journal: Calphad - Volume 32, Issue 1, March 2008, Pages 171–176