The structural stability of the intermetallics AlTi3, Al2Ti, Al3Ti4 and Al3Ti in the Al-Ti system has been investigated using density functional theory (DFT) and density functional perturbation theory (DFPT). The calculated ground-state convex hull is in agreement with the experimental researches. Al3Ti4 (hP7) is metastable at 0 K and may be stabilized as the temperature increases due to the effects of the vibration entropy. For Al2Ti, r-Al2Ti is stable at 0 K and h-Al2Ti is stabilized by the vibration entropy at high temperatures. Al3Ti (tI16) is unstable considering vibration effects and Al3Ti (tI8) is the most stable structure at 0 K.
参考文献
| [1] | D.R. Trinkle, M.D. Jones, R.G. Hennig, S.P. Rudin, R.C. Albers and J.W. Wilkins: Phys. Rev. B, 2006, 73, 094123. |
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