Thermodynamic modeling of the Hf-Si-O system
نویسندگان
چکیده
The Hf-O system has been modeled by combining existing experimental data and first-principles calculations results through the CALPHAD approach. Special quasirandom structures of α and β hafnium were generated to calculate the mixing behavior of oxygen and vacancies. For the total energy of oxygen, vibrational, rotational and translational degrees of freedom were considered. The Hf-O system was combined with previously modeled Hf-Si and Si-O systems, and the ternary compound in the Hf-Si-O system, HfSiO4 has been introduced to calculate the stability diagrams pertinent to the thin film processing. c © 2008 Elsevier Ltd. All rights reserved. Hafnium; Silicon; Oxygen; Thermodynamic Modeling; Ionic Liquid model; first-principles calculations; Special Quasirandom Structures PACS: 82.60.–s; 82.60.Lf; 81.30.Bx; 61.66.Dk
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