Phase stability and thermodynamic modeling of the Re-Ti system supplemented by first-principles calculations

Article ID	Journal	Published Year	Pages	File Type
1558987	Calphad	2012	10 Pages	PDF

Abstract

âº The Re-Ti system was modeling using the CALPHAD technique. âº First-principles calculations supplemented missing experimental thermochemical data. âº Finite temperature thermodynamic were predicted for chi phase, Re24Ti5. âº ReTi compound was investigated using the phonon supercell approach. âº The modeled phase diagram without ReTi agrees well with experimental data.

Keywords

Special quasirandom structures First-principles calculations Debye model Thermodynamic modeling

Related Topics

Physical Sciences and Engineering Materials Science Materials Science (General)

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Phase stability and thermodynamic modeling of the Re-Ti system supplemented by first-principles calculations

Authors

Chelsey L. Zacherl, Shun-Li Shang, Arkapol Saengdeejing, Zi-Kui Liu,