First principles modeling of the temperature dependent ternary phase diagram for the Cu–Pd–S system
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چکیده
منابع مشابه
First Principles Modeling of the Temperature Dependent Ternary Phase Diagram for the Cu-Pd-S System
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 explaine...
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ژورنال
عنوان ژورنال: Computational Materials Science
سال: 2014
ISSN: 0927-0256
DOI: 10.1016/j.commatsci.2014.05.065