First Principles Study of Effect of Ti and Al on the Oxidation Resistance of Nb-Si Based Alloys

Wen Hengyao; Long Wenyuan

doi:10.15980/j.tzzz.2019.07.022

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First Principles Study of Effect of Ti and Al on the Oxidation Resistance of Nb-Si Based Alloys
Vol. 39, Issue 7, Pages: 785-788(2019)
Published： 2019 ，
DOI： 10.15980/j.tzzz.2019.07.022

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[1]温恒瑶,龙文元.Ti、Al对Nb-Si基合金抗氧化性影响的第一性原理研究[J].特种铸造及有色合金,2019,39(07):785-788.

Wen Hengyao, Long Wenyuan. First Principles Study of Effect of Ti and Al on the Oxidation Resistance of Nb-Si Based Alloys. [J]. Special Casting & Nonferrous Alloys 39(7):785-788(2019)
[1]温恒瑶,龙文元.Ti、Al对Nb-Si基合金抗氧化性影响的第一性原理研究[J].特种铸造及有色合金,2019,39(07):785-788. DOI： 10.15980/j.tzzz.2019.07.022.

Wen Hengyao, Long Wenyuan. First Principles Study of Effect of Ti and Al on the Oxidation Resistance of Nb-Si Based Alloys. [J]. Special Casting & Nonferrous Alloys 39(7):785-788(2019) DOI： 10.15980/j.tzzz.2019.07.022.

摘要

基于第一性原理方法

通过计算形成能、结合能、吸附能和布居数

研究了加入Ti、Al对Nb/Nb

复合材料的高温抗氧化性能的影响。结果表明

掺杂Ti、Al元素都能提高Nb/Nb

复合材料的抗氧化性

吸附变得更稳定

尤其是Ti的存在

可以优先与O发生反应生成TiO

从而在一定程度上阻碍O向基体的扩散。所以

Ti的掺杂优于Al

能更有效地提高Nb/Nb

复合材料的高温抗氧化性能。

Abstract

Based on the first principles method

the formation energy

binding energy

adsorption energy and population number were calculated to understand effects of Ti and Al addition on the high temperature oxidation resistance of Nb/Nb

composites.The results reveal that the oxidation resistance of Nb/Nb

composites can be improved by doping Ti and Al elements

and the adsorption becomes more stable

especially the existence of Ti

which can preferentially react with O to form titanium dioxide

thus hindering the diffusion of O to the matrix to a certain extent.Therefore

the doping of Ti is superior to that of Al

which can improve the high temperature oxidation resistance of Nb/Nb

more effectively.

关键词

第一性原理抗氧化性Nb/Nb5Si3吸附能

Keywords

First PrinciplesOxidation ResistanceNb/Nb5Si3Adsorptive Energy

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