合金化对β钛合金热膨胀系数的影响第一性原理研究-中国有色金属学报.PDFVIP

20 1 2010 10 Vol.20 Special 1 The Chinese Journal of Nonferrous Metals Oct. 2010 1004-0609(2010)S1-s0399-05 β ( 110016) , , Nb Zr Sn beta Nb beta Zr Sn beta , ( Zr Sn) TG113.22 A Effect of alloying on thermal expansion efficient of β titanium alloy: First principles study LUO Hu-bin, HU Qing-miao, YANG Rui (Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China) Abstract: Using the first principles method in combination with quasi-harmonic Debye model, the effects of the alloying elements Nb, Zr, and Sn on the coefficient of thermal expansion of beta titanium alloy were investigated. The results show that the addition of Nb remarkably reduces the coefficient of thermal expansion of beta titanium alloy, whereas the effects of Zr and Sn are less significant. It is found that bulk modulus may account well for the variation of coefficient of thermal expansion brought about by Nb, while for addition of Zr and Sn, the scenario turns out to be complicated as other index such as volume has comparable contribution to the effect on thermal expansion in addition to bulk modulus. Key words: titanium alloy; thermal expansion; quasi-harmonic; first principle; Debye mode SAKAGUCHI [1