论文信息 - Proposed model for calculating the standard formation enthalpy of binary transition-metal systems

Proposed model for calculating the standard formation enthalpy of binary transition-metal systems

In this letter, we present a proposed model for calculating the standard formation enthalpy of binary transition-metal systems by adding a prefactor S(c) to the well-documented formula developed by Miedema. The main idea is to take into account the significant effect of the atomic size difference on the contact surface while two dissimilar metals approaching together. Employing this model, the standard formation enthalpies of some 260 intermetallic compounds were calculated and compared with the experimentally measured data. It was found that the precision of the calculated values by the proposed model could be improved 13%–65% and that statistically, over 95% of the calculated values were in agreement with the experimental ones within an error of ±23 kJ/mol, while employing the Miedema’s formula the agreement was about 80%.

Bin Liu | Ruifeng Zhang | Ruifeng Zhang | Bin Liu

[1] H. Bakker,et al. Enthalpies in Alloys: Miedema's Semi-Empirical Model , 1998 .

[2] F. D. Boer. Cohesion in Metals: Transition Metal Alloys , 1989 .

[3] O. J. Kleppa,et al. Standard enthalpies of formation of some Th alloys with Group VIII elements (Co, Ni, Ru, Rh, Pd, Ir and Pt), determined by high-temperature direct synthesis calorimetry , 2000 .

[4] H. Capel,et al. Time- and frequency-dependent correlation functions for the homogeneous and alternating-isotropic XY-models , 1980 .

[5] Qian Zhang,et al. Irradiation induced amorphization in metallic multilayers and calculation of glass-forming ability from atomistic potential in the binary metal systems , 2000 .

[6] O. J. Kleppa,et al. The standard enthalpies of formation of the compounds of early transition metals with late transition metals and with noble metals as determined by Kleppa and co-workers at the University of Chicago : A review , 2001 .