Effect of alloying element segregation on theoretical strength and structural low-energy transition of Ni grain boundaries: A first-principles computational tensile test study

被引:1
|
作者
Shi, Yanyan [1 ,2 ]
Xue, Hongtao [1 ]
Tang, Fuling [1 ]
Si, Fengjuan [2 ]
Hu, Yuxia [1 ,2 ]
机构
[1] Lanzhou Univ Technol, Sch Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China
[2] Lanzhou City Univ, Sch Bailie Mech Engn, Lanzhou 730070, Peoples R China
来源
MATERIALS TODAY COMMUNICATIONS | 2024年 / 41卷
基金
中国国家自然科学基金;
关键词
Ni E5 [001] (210) grain boundary; Grain boundary segregation; First-principles computational tensile test; Grain boundary strength; Structural transformation of grain boundary; AL SIGMA-5; EMBRITTLEMENT; CHARACTER; CO; ALUMINUM; MODELS;
D O I
10.1016/j.mtcomm.2024.110739
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Enhancing the stability and strength of nanocrystalline metals through the manipulation of grain boundary (GB) chemistry and structure is crucial for their engineering applications. In this study, first-principle computational tensile tests on Ni E5 [001] (210) GBs were conducted with considering Poisson's ratio and strengthening effect of alloying elements B, W, Zr, Ta, B-W and Zr-Ta segregation. The results indicate that the Zr-Ta co-segregated GB shows a remarkable increase in theoretical tensile strength by 195 % compared to the clean GB under small strain conditions. As tensile strain increases, both clean and segregated GBs undergo a low-energy structural transition from the E5 [001] (210) to the more stable E11 [110] (113). This work presents a promising approach for enhancing the stability of Ni nanograined materials through tensile deformation and GB segregation.
引用
收藏
页数:7
相关论文
共 26 条
  • [21] First-Principles Study of B Segregation at Austenite Grain Boundary and Its Effect on the Hardenability of Low-Alloy Steels
    Wang, Jingliang
    Yang, Xiang
    Qian, Rongtao
    Rong, Xuequan
    Xie, Zhenjia
    Shang, Chengjia
    METALS, 2022, 12 (12)
  • [22] Structural evolution and mechanical response of multiple Al E5(210) grain boundaries with segregation of solute atoms: First-principles study
    Zhang, Liang
    Zhang, Zhihui
    Zhang, Xuan
    Shibuta, Yasushi
    Huang, Xiaoxu
    MATERIALIA, 2024, 37
  • [23] Energetics of segregation and embrittling potency for non-transition elements in the Ni Σ5 (012) symmetrical tilt grain boundary:: a first-principles study
    Yamaguchi, M
    Shiga, M
    Kaburaki, H
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2004, 16 (23) : 3933 - 3956
  • [24] Failure mode in first-principles computational tensile tests of grain boundaries: effects of a bulk-region size, dominant factors, and local-energy and local-stress analysis
    Wang, Hao
    Kohyama, Masanori
    Tanaka, Shingo
    Wang, Jinkai
    Chen, Ying
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2019, 31 (09)
  • [25] First-Principles Study on the Structural Stability and Segregation Behavior of γ-Fe/Cr2N Interface with Alloying Additives M (M = Mn, V, Ti, Mo, and Ni)
    Huang, Hui
    Zhang, Caili
    Liu, Jie
    Li, Yue
    Fang, Xudong
    Li, Jianchun
    Han, Peide
    METALS, 2016, 6 (07):
  • [26] Effect of Mo addition on hydrogen segregation at α-Fe grain boundaries: A first-principles investigation of the mechanism by which Mo addition improves hydrogen embrittlement resistance in high-strength steels
    Ito, Kazuma
    Tanaka, Yuta
    Tsutsui, Kazumasa
    Omura, Tomohiko
    COMPUTATIONAL MATERIALS SCIENCE, 2023, 218