Transactions of Nonferrous Metals Society of China The Chinese Journal of Nonferrous Metals

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中国有色金属学报

ZHONGGUO YOUSEJINSHU XUEBAO

第20卷    第z1期    总第1期    2010年10月

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文章编号:1004-0609(2010)S1-s0399-05
合金化对β钛合金热膨胀系数的影响:第一性原理研究
罗湖斌,胡青苗,杨  锐

(中国科学院 金属研究所 沈阳材料科学国家实验室,沈阳 110016)

摘 要: 使用德拜模型和准谐近似, 结合第一性原理方法, 考察Nb、Zr、Sn加入对beta钛合金热膨胀系数的影响。研究表明:Nb对beta钛合金的热膨胀系数有较大的影响,而Zr、Sn的加入对热膨胀系数影响很小;beta钛合金热膨胀系数的变化主要源于合金元素对体系体模量的影响;体模量升高, 体系热膨胀系数降低;但当体模量随成分变化较小时(如Zr、Sn),其它因素如体积因素的共同作用将使体系的热膨胀系数变化趋于复杂。

 

关键字: 钛合金;热膨胀;准谐近似;第一性原理;德拜模型

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

ISSN 1004-0609
CN 43-1238/TG
CODEN: ZYJXFK

ISSN 1003-6326
CN 43-1239/TG
CODEN: TNMCEW

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