Co-segregation behavior of Sc and Zr solutes and their effect on the Al Σ5 (210) [110] symmetrical tilt grain boundary: a first-principles study

2019 ◽  
Vol 21 (35) ◽  
pp. 19437-19446
Author(s):  
Zhengbing Xiao ◽  
Jiawei Hu ◽  
Yu Liu ◽  
Fang Dong ◽  
Yuanchun Huang
Keyword(s):  
Mechanical Properties ◽  
Grain Boundary ◽  
First Principles ◽  
First Principles Calculations ◽  
Segregation Behavior ◽  
First Principles Study ◽  
Symmetrical Tilt ◽  
Tilt Grain Boundary

The research into the co-segregation behavior of Sc and Zr solutes and their effect on the mechanical properties of the Al Σ5 (210) [110] grain boundary was carried out by first principles calculations.

First-Principles Investigation of Intergranular Fracture in Copper by Grain Boundary Segregation of Sulfur

2017 ◽  
Vol 140 (1) ◽  
Author(s):  
Xudong Wang ◽  
Lahouari Benabou
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Cohesive Energy ◽  
Boundary Segregation ◽  
Grain Boundary Segregation ◽  
First Principles Calculations ◽  
Order Of Magnitude ◽  
Symmetrical Tilt ◽  
Solute Atoms ◽  
Tilt Grain Boundary

Grain boundary (GB) embrittlement by sulfur in fcc CuΣ5(012)[100] symmetrical tilt grain boundary (STGB) is simulated by first-principles calculations. The surface and grain boundary segregation energies are estimated by progressively placing solute atoms in the potential segregation sites in the boundaries. Based on the calculated segregation energies, the cohesive energy of the grain boundary is evaluated as a function of the sulfur atoms concentration. It is found that, when a two atomic layers’ concentration is attained, the cohesive energy is reduced by one order of magnitude compared to its value for the clean grain boundary.

scholarly journals First-principles study on the effects of N and Al doping on the mechanical properties and electronic structures of TiC

RSC Advances ◽  
2020 ◽  
Vol 10 (60) ◽  
pp. 36295-36302
Author(s):  
Zhinan Cao ◽  
Na Jin ◽  
Jinwen Ye ◽  
Xu Du ◽  
Ying Liu
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Plane Wave ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Al Doping ◽  
First Principles Study

First-principles calculations are carried out by DFT within the CASTEP plane wave code to investigate the mechanical properties and electronic structure of N and Al doped TiC.

The formation of H bubbles at small-angle tilt grain boundaries in W films

2016 ◽  
Vol 18 (48) ◽  
pp. 33103-33108 ◽  
Author(s):  
Zhihai He ◽  
H. Y. He ◽  
R. Ding ◽  
B. C. Pan ◽  
J. L. Chen
Keyword(s):  
Grain Boundary ◽  
Grain Boundaries ◽  
Small Angle ◽  
First Principles ◽  
First Principles Calculations ◽  
Tilt Grain Boundary

The accumulation of H at the small-angle tilt grain boundary (GB) in the W(001) surface is investigated, on the basis of the first-principles calculations.

Effect of Alloying Elements and Impurity (N) on Bulk and Grain Boundary Cohesion in Cr-Base Alloys

2015 ◽  
Vol 1119 ◽  
pp. 569-574 ◽  
Author(s):  
Victor Nikolaevich Butrim ◽  
Igor M. Razumovskii ◽  
A.G. Beresnev ◽  
A. Kartsev ◽  
Vsevolod I. Razumovskiy ◽  
...  
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Base Alloy ◽  
Interatomic Bond ◽  
Strength Properties ◽  
First Principles Calculations ◽  
Alloying System ◽  
Segregation Behavior ◽  
Cohesive Properties ◽  
Theoretical Results

Effect of comprehensive alloying system (W, Ta, Nb, Mo, V, Hf, Ti, Zr, Ni) and impurity N on cohesive properties of the bulk and the special high-angle grain boundary (GB) Σ5 (210)[100] in Cr-base alloys, as well as segregation behavior of impurities at the GB and the (210) free surface are studied by first principles calculations. The analysis of the data obtained allows us to single out W, Ta as the best and nitrogen as the worst interatomic bond strengthening elements for both the bulk and GB in Cr-base alloys. To verify these theoretical results by means of experiment, we investigated an influence of W (up to 10 wt. %), and (Ta, Nb, Hf and Zr) on mechanical properties of Cr-base alloy. We observed an increasing of the strength properties due to W addition and increasing of the plasticity as a result of (Ta, Nb, Hf, Zr) adding.

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