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20 1 2010 10
Vol.20 Special 1 The Chinese Journal of Nonferrous Metals Oct. 2010
1004-0609(2010)S1-s0544-06
β
β
( 110016)
β(Nb, Zr, Sn)β
β 0 K β β
W β
TiNb
Ti Ti
β
TG 111 A
Interaction between alloying atoms and oxygen and diffusion of
oxygen in β-Ti alloy investigated by first-principles methods
ZHU Ling-gang, HU Qing-miao, YANG Rui
(Shenyang National Laboratory for Materials Sciences, Institute of Metal Research, Chinese Academy of Sciences,
Shenyang 110016, China)
Abstract: A first-principles plane-wave pesudopotential method was used to study the interaction between the interstitial
oxygen and alloying atom (Nb, Zr, Sn) as well as the diffusion of oxygen in β-Ti. It is shown that, at 0 K, the most stable
location for oxygen in β-Ti is slightly away from the high-symmetry octahedral interstice, and the migration of oxygen
exhibits ‘W’-type of profile due to the instability of β-Ti. With the elevating of electronic temperature, the stability of
β-Ti increases, and the diffusion energy curve tends to behave normal parabolically shaped. From the calculated
interaction between the alloying atom and oxygen, the alloying atoms repulse their first nearest oxygen, while attract the
second nearest one. The calculated interaction energy was discussed in terms of the elastic and chemical interaction. In
TiNb alloy, oxygen tends to occupy the octahedral interstices with more Ti atoms also with Ti in its nearest sites.
Key words: β-Ti alloy; first-principles; interstitial diffusion; electronic temperature
β-Ti (bcc
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