Synergistic effect of co-alloying elements on site preferences and elastic properties of Ni3Al: A first-principles study

被引：30
作者：
Zhao, Wenyue [1 ]
Sun, Zhimei [1 ]
Gong, Shengkai [1 ]
机构：
[1] Beihang Univ, Key Lab Aerosp Mat & Performance, Minist Educ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China
来源：
INTERMETALLICS | 2015年 / 65卷
基金：
中国国家自然科学基金;
关键词：
Intermetallics; Alloy design; Elastic properties; Site occupancy; Ab-initio calculations; TOTAL-ENERGY CALCULATIONS; NICKEL-BASED SUPERALLOYS; GAMMA'-PHASE; SUBSTITUTION; ALGORITHM; CRYSTALS;
D O I：
10.1016/j.intermet.2015.06.006
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The site preferences of co-alloying elements (Mo-Ta, Mo-Re, Mo-Cr) in Ni3Al are studied using first-principles calculations, and the effects of these alloying elements on the elastic properties of Ni3Al are evaluated by elastic property calculations. The results show that the Mo-Ta, Mo-Re and Mo-Cr atom pairs all prefer Al-Al sites and the spatial neighbor relation of substitution sites almost has no influence on the site preference results. Furthermore, the Young's modulus of Ni3Al increases much higher by substituting Al-Al sites with co-alloying atoms, among which Mo-Re has the best strengthening effect. The enhanced chemical bondings between alloying atoms and their neighbor host atoms are considered to be the main strengthening mechanism of the alloying elements in Ni3Al. (C) 2015 Elsevier Ltd. All rights reserved.
引用
收藏
页码：75 / 80
页数：6
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