利用第一原理研究合金化对&gamma;-TiAl,抗氧化性能的影响

平发平; 胡青苗; 杨锐

doi:10.3724/SP.J.1037.2012.00694

金属学报 >

2013 , Vol. 29 >Issue 4: 385 - 390

DOI: https://doi.org/10.3724/SP.J.1037.2012.00694

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利用第一原理研究合金化对γ-TiAl,抗氧化性能的影响

平发平 ,
胡青苗 ,
杨锐

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中国科学院金属研究所沈阳材料科学国家(联合)实验室, 沈阳 110016

平发平, 男, 1988年生, 硕士生

收稿日期: 2012-11-21

修回日期: 2013-01-09

网络出版日期: 2013-04-11

基金资助

国家重点基础研究发展计划资助项目2011CB606404

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INVESTIGATION ON EFFECTS OF ALLOYING ON OXIDATION RESISTANCE OFγ_-TiAl BY USING FIRST PRINCIPLE

PING Faping ,
HU Qingmiao ,
YANG Ru

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Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang

Received date: 2012-11-21

Revised date: 2013-01-09

Online published: 2013-04-11

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摘要

利用第一原理平面波赝势方法, 计算了含不同过渡族合金原子时Al₂O₃和TiO₂的氧化能, 据此分析了合金化对Al₂O₃和TiO₂相对稳定性的影响. 计算结果表明, 几乎所有合金元素均增加Al₂O₃和TiO₂的氧化能, 使其稳定性下降. Al₂O₃和TiO₂氧化能的差值表明, Nb, Mo, W, Re等显著降低Al₂O₃相对于TiO₂的稳定性, 因此, 可抑制γ-TiAl中Al组分的内氧化, 提高γ-TiAl的高温抗氧化性能.

关键词： 第一原理; γ-TiAl; 合金化; 氧化能; 相对稳定性; 内氧化

本文引用格式

平发平 , 胡青苗 , 杨锐 . 利用第一原理研究合金化对γ-TiAl,抗氧化性能的影响[J]. 金属学报, 2013 , 29(4) : 385 -390 . DOI: 10.3724/SP.J.1037.2012.00694

Abstract

The oxidation energies of Al₂O₃ and TiO₂ containing different transition metal alloying elements were calculated by using a first_-principles plane_-wave pseudoptential method, the effect of alloying on the relative stabilities of Al₂O₃ and TiO₂ was also analyzed. The results showed that almost all the alloying elements increased the oxidation energies of Al₂O₃ and TiO₂, i.e., destabilized both Al₂O₃ and TiO₂. Comparing the oxidation energies of Al₂O₃ and TiO₂, it was foud that, W, Mo, Re, Nb, etc., decreased significantly the stabilities of Al₂O₃ relative to that of TiO₂, indicating that these alloying elements may hamper efficiently the inner oxidation of Al in the γ-TiAl matrix so as to increase the high_-temperature oxidation resistance of γ-TiAl.

Key words： first principle; γ-TiAl, alloying; oxidation energy; relative stability; internal oxidation

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