The effect of Al and Cr elements on the oxidation resistance of MoSi2 via first-principles calculation

被引：8

作者：

Jiang, Liwu ^{[1
,2
]}

Wu, Meiling ^{[3
]}

Shi, Peng ^{[1
]}

Zhang, Chuanhui ^{[1
]}

机构：

[1] Univ Sci & Technol Beijing, Natl Ctr Mat Serv Safety, Beijing 100083, Peoples R China

[2] NCS Testing Technol Co Ltd, Beijing 100081, Peoples R China

[3] Beijing Inst Aeronaut Mat, Beijing 100095, Peoples R China

来源：

PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL | 2019年 / 29卷 / 01期

基金：

中国国家自然科学基金; 国家重点研发计划;

关键词：

MoSi2; Alloying element; Impurity; Substitution; Oxidation resistance; MOLYBDENUM DISILICIDE; MECHANICAL-PROPERTIES; THERMAL-EXPANSION; CRYSTAL-GROWTH; NB; REFINEMENT; SILICIDES;

D O I：

10.1016/j.pnsc.2019.01.004

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The properties of structure, energy and oxidation resistance of interstitial and substitutable MoSi2 systems have been investigated using the density functional theory. The calculated lattice constants for pristine MoSi2 confirm the early experimental results. In the interstitial MoSi2, the impurity energy of O atom was computed for the stable interstitial site in the systems. The results reveal that the O atom prefers to occupy the Oct(2) site with the lowest impurity energy. In the substitution MoSi2, the Si sites tend to be substituted with Al and Cr atoms, whereas, Mo sites do not behave like the Si sites. The co-substitution of Al/Cr atoms and the direction of the O diffusion in MoSi2 have been analyzed as well. The results from electronic structural analysis indicate that the Si-O bond is the main factor to inhibit the diffusion of O, and the alloying elements of Al and Cr contribute to the oxidation resistance of MoSi2.

引用

页码：65 / 70

页数：6

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