Thermodynamic modeling of the Hf-Si-O system Academic Article

abstract

• The Hf-O system has been modeled by combining existing experimental data and first-principles calculation results through the CALPHAD approach. Special quasirandom structures of and 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. 2006 Elsevier Ltd. All rights reserved.

authors

• Arroyave, Raymundo

published proceedings

• CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

author list (cited authors)

• Shin, D., Arroyave, R., & Liu, Z.

citation count

• 77

complete list of authors

• Shin, Dongwon||Arroyave, Raymundo||Liu, Zi-Kui

publisher

• Elsevier  Publisher

published in

• CALPHAD: the international research journal for calculation of phase diagrams  Journal

keywords

• Hafnium
• Ionic Liquid Model
• Oxygen
• Silicon
• Thermodynamic Modeling

Digital Object Identifier (DOI)

• 10.1016/j.calphad.2006.08.006

start page

• 375

end page

• 386

volume

• 30

issue

• 4

URL

• http%3A%2F%2Fdx.doi.org%2F10.1016%2Fj.calphad.2006.08.006