The case of MoRu

The MoRu project, which is described in Papers III, IV, and V, started when professor Larry Kaufman contacted us about the possibility to cooperate with a project intended to investigate the differences between CALPHAD interpolation techniques [117] and ab initio methods. One of these differences are the structural energy differences, which usually agrees very well, but for some elements, Nb, Mo, Ru, Rh, for example, the difference between CALPHAD and ab initio values is very big. The idea was to start from the equation for the mixing enthalpy of the alloy  

As can be seen, the theoretical results are not in agreement with the experimental values. Here we have first calculated the Coulomb screening parameters 

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