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
相关论文
共 50 条
  • [1] Co-alloying effects on the site preference and the elastic properties of γ′-Ni3Al from first-principles calculations
    Hao, Luyao
    Guo, Jiachen
    Lei, Xiaowei
    Yao, Wenjing
    Wang, Nan
    JOURNAL OF APPLIED PHYSICS, 2020, 128 (18)
  • [2] Effects of alloying elements on elastic properties of Ni3Al by first-principles calculations
    Kim, D. E.
    Shang, S. L.
    Liu, Z. K.
    INTERMETALLICS, 2010, 18 (06) : 1163 - 1171
  • [3] Alloying element additions to Ni3Al: Site preferences and effects on elastic properties from first-principles calculations
    Wu, Qiong
    Li, Shusuo
    COMPUTATIONAL MATERIALS SCIENCE, 2012, 53 (01) : 436 - 443
  • [4] First-principles study of the elastic and mechanical properties of Ni3Al under high pressure
    Boucetta, S.
    Chihi, T.
    Ghebouli, B.
    Fatmi, M.
    MATERIALS SCIENCE-POLAND, 2010, 28 (01) : 347 - 355
  • [5] The effect of co-alloying elements on site preference and shear deformation resistance of γ′-Ni3Al
    Wang Youchao
    Song Zhengcong
    Zhai Fangyi
    Mi Guofa
    FERROELECTRICS, 2022, 593 (01) : 166 - 173
  • [6] Strengthening effects of alloying elements W and Re on Ni3Al: A first-principles study
    Gong, Wei
    Zhao, Wenyue
    Miao, Naihua
    Zhou, Jian
    Sun, Zhimei
    Li, Shusuo
    Gong, Shengkai
    COMPUTATIONAL MATERIALS SCIENCE, 2018, 144 : 23 - 31
  • [7] Effect of alloying elements on the ideal strength and charge redistribution of γ′-Ni3Al: a first-principles study of tensile deformation
    Wen, Minru
    Wang, Chong-Yu
    RSC ADVANCES, 2016, 6 (81) : 77489 - 77498
  • [8] The Site Preferences of Transition Elements and Their Synergistic Effects on the Bonding Strengthening and Structural Stability of γ′-Ni3Al Precipitates in Ni-Based Superalloys: A First-Principles Investigation
    Eris, Rasim
    Akdeniz, M. Vedat
    Mekhrabov, Amdulla O.
    METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 2021, 52 (06): : 2298 - 2313
  • [9] Effects of alloying elements on elastic properties of Ni by first-principles calculations
    Kim, DongEung
    Shang, Shun-Li
    Liu, Zi-Kui
    COMPUTATIONAL MATERIALS SCIENCE, 2009, 47 (01) : 254 - 260
  • [10] Effect of Co-Doping on the Stability of γ′-Ni3Al: A First-Principles Study
    Li Yamin
    Chen Yinping
    Liu Hongjun
    RARE METAL MATERIALS AND ENGINEERING, 2020, 49 (08) : 2746 - 2753
12345