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

TL;DR

This paper critically analyzes Zhang and Liu's modified model for calculating the formation enthalpy of binary transition-metal systems, revealing that their proposed size effect correction can be simplified and is not justified as originally claimed.

Contribution

The paper demonstrates that Zhang and Liu's formula for the size correction factor S(c) can be simplified and that the original justification for including size effects is invalid.

Findings

Original equations do not reproduce Zhang and Liu's results.

Modified S(c) formula eliminates surface area difference.

Size effect correction is unnecessary after analysis.

Abstract

In the paper Proposed model for calculating the standard formation enthalpy of binary transition-metal systems, Zhang and Liu proposed to modify the standard Miedema model. This, to include atomic size effects by a prefactor S(c). After applying formulae proposed by Zhang and Liu, it was not possible to reproduce their results. So, their equations were analyzed, and it was found that the results can be reproduced if the equation for the prefactor S(C) is modified.It is shown that the equation of S(C) can be expressed in an alternative way, in which the difference of surface area is eliminated. Then, the difference in size of the atoms, expressed as a difference in surface area, the justification stated by Zhang and Liu for the introduction of S(c), is no longer present after the analysis.