1303.3536 (William Paul Huhn et al.)

First Principles Modeling of the Temperature Dependent Ternary Phase
Diagram for the Cu-Pd-S System    [PDF]

William Paul Huhn, Michael Widom, Michael C. Gao

As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without empirical fitting parameters. By applying thermodynamic principles and solid solution models, temperature-dependent features of the Cu-Pd-S system can be explained, specifically solubility ranges for substitutions in select crystalline phases. Electronic densities of states calculations explain the relative favorability of certain chemical substitutions. In addition, we calculate sulfidization threshholds for the Pd-S2 system and activities for the Cu-Pd binary in temperature regimes where the phase diagram contains multiple solid phases.

View original: http://arxiv.org/abs/1303.3536