| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1561347 | Computational Materials Science | 2013 | 5 Pages |
First principles calculations have been carried out to investigate the thermodynamic properties and thermal conductivities of L12-TiAl3, L12-Ti(Al Pt)3 and D022-TiAl3. The obtained enthalpy of formation and Debye temperature are in good agreement with the available experiment data and other theoretical results. The thermal conductivities of L12-TiAl3, L12-Ti(Al Pt)3 and D022-TiAl3 were evaluated. The calculated thermal conductivity of D022-TiAl3 possesses the highest value of 1.15 W m−1 K−1 in these TiAl3-type intermetallics in Al–Pt–Ti system.
Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The ΘD of L12-TiAl3, L12-Ti(Pt, Al)3 and D022-TiAl3 are 457.27, 456.12 and 466.10 K. ► D022-TiAl3 has more negative ΔH, larger G and higher Tm than L12-TiAl3. ► D022-TiAl3 has the value of 1.15 W m−1 K−1 in thermal conductivity.
