Effects of transition metal elements and O on grain boundary energy and strength of Co by first-principles study

被引：0

作者：

Chen, You-heng ^{[1
]}

Wang, Cui-ping ^{[1
,2
]}

Huang, Xiang ^{[1
]}

Yang, Chen ^{[1
]}

Han, Jia-jia ^{[1
,2
]}

Liu, Xing-jun ^{[1
,3
]}

机构：

[1] Xiamen Univ, Coll Mat, Fujian Prov Key Lab Mat Genome, Xiamen 361005, Peoples R China

[2] Xiamen Univ, Xiamen Key Lab High Performance Met & Mat, Xiamen 361005, Peoples R China

[3] Harbin Inst Technol, Inst Mat Genome & Big Data, Shenzhen 518055, Peoples R China

来源：

TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA | 2023年 / 33卷 / 08期

基金：

中国国家自然科学基金;

关键词：

transition metal elements; oxygen; Co-based superalloys; first-principles calculation; segregation; grain boundary energy; grain boundary strength; SEGREGATION; NICKEL; MICROSTRUCTURE; DEFORMATION; CREEP; CU;

D O I：

10.1016/S1003-6326(23)66270-3

中图分类号：

TF [冶金工业];

学科分类号：

0806 ;

摘要：

Considering the sigma 5 (210)[001] grain boundary of Co as a model, the influence of transition metals and their coupling with O on the grain boundary energy and strength was investigated by a first-principles-based study. Quantitative characterization was used to explain the transition metal segregation at the grain boundary, and the negative correlation between grain boundary energy and atomic radius was revealed. It has been found that the interaction between the solute and the host atoms at the grain boundary affects the grain boundary strength. Re, W, Os, Cr, Tc, Mo, Ir, Ta, Zr, Ru, Nb, V, Rh, Pt, Pd, and Ni can significantly strengthen the grain boundary, while other transition metals have a weakening effect on the grain boundary. In particular, Cr, Hf, Ta, W, Re, Os, Ir, and Pt can effectively alleviate the weakening of the grain boundary caused by O atoms.

引用

页码：2428 / 2438

页数：11

共 50 条

[1] First-principles analysis of the grain boundary segregation of transition metal alloying elements in γFe
Ito, Kazuma
Sawada, Hideaki
COMPUTATIONAL MATERIALS SCIENCE, 2022, 210
[2] First-principles Calculations on Co-segregation of P and Transition Metal Elements at Fe Grain Boundaries
Morita, Shinya
R and D: Research and Development Kobe Steel Engineering Reports, 2021, 71 (01): : 3 - 7
[3] First-principles study on the effects of co-segregation of Ti, B and O on the cohesion of the α-Fe grain boundary
Chen, ZZ
Wang, CY
JOURNAL OF PHYSICS-CONDENSED MATTER, 2005, 17 (42) : 6645 - 6652
[4] A first-principles study on the helium doped grain boundary in metal Al
J. Chen
Y. Long
The European Physical Journal B, 2012, 85
[5] A first-principles study on the helium doped grain boundary in metal Al
Chen, J.
Long, Y.
EUROPEAN PHYSICAL JOURNAL B, 2012, 85 (10):
[6] First-Principles Calculations on Σ3 Grain Boundary Transition Metal Impurities in Multicrystalline Silicon
Suvitha, Ambigapathy
Venkataramanan, Natarajan Sathiyamoorthy
Sahara, Ryoji
Mizuseki, Hiroshi
Kawazoe, Yoshiyuki
JAPANESE JOURNAL OF APPLIED PHYSICS, 2010, 49 (04)
[7] Effect of impurity and alloying elements on Zr grain boundary strength from first-principles computations
Christensen, M.
Angeliu, T. M.
Ballard, J. D.
Vollmer, J.
Najafabadi, R.
Wimmer, E.
JOURNAL OF NUCLEAR MATERIALS, 2010, 404 (02) : 121 - 127
[8] First-principles study of the effects of segregated Ga on an Al grain boundary
Zhang, Y
Lu, GH
Wang, TM
Deng, SH
Shu, XL
Kohyama, M
Yamamoto, R
JOURNAL OF PHYSICS-CONDENSED MATTER, 2006, 18 (22) : 5121 - 5128
[9] Effects of Alloying Elements on the Solution and Diffusion of Oxygen at Iron Grain Boundary Investigated by First-Principles Study
Zhang, Jingdan
Li, Xiaolin
Lei, Yawei
Zhang, Yange
Li, Xiangyan
Xu, Yichun
Wu, Xuebang
Yang, Junfeng
Li, Bingsheng
Liu, Changsong
METALS, 2023, 13 (04)
[10] First-principles study of the segregation effects on the cohesion of FCC grain boundary
Yang, R
Wang, YM
Ye, HQ
Wang, CY
JOURNAL OF PHYSICS-CONDENSED MATTER, 2001, 13 (20) : 4485 - 4493

← 1 2 3 4 5 →