图书来源:二元合金相图及中间相晶体结构 二元合金相图及中间相晶体结构
作 者:唐仁政 田荣璋
出版时间:2009-05
定 价:320元
图书ISBN:978-7-81105-831-4
出版单位:中南大学出版社
Hui Zhang and Shaoqing Wang Shenyang National Laboratory for Materials Science,Institute of Metal Research,Chinese Academy of Sciences,Shenyang 110016,China
摘 要: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.
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