Energetics of segregation and embrittling potency for non-transition elements in the Ni  5 (012) symmetrical tilt grain boundary: a first-principles study

2004 ◽  
Vol 16 (23) ◽  
pp. 3933-3956 ◽  
Author(s):  
Masatake Yamaguchi ◽  
Motoyuki Shiga ◽  
Hideo Kaburaki
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Transition Elements ◽  
First Principles Study ◽  
Symmetrical Tilt ◽  
Tilt Grain Boundary

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 study of the hydrogen absorption at Σ5 symmetrical tilt grain boundary in B2-TiFe alloy

2012 ◽  
Vol 37 (8) ◽  
pp. 6666-6673 ◽  
Author(s):  
S.E. Kulkova ◽  
S.S. Kulkov ◽  
A.V. Bakulin ◽  
S. Hocker ◽  
S. Schmauder
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Hydrogen Absorption ◽  
First Principles Study ◽  
Symmetrical Tilt ◽  
Tilt Grain Boundary

First-principles Study on Water Dissociation in Grain Boundary of MAPbI3 Perovskite

MRS Advances ◽  
2019 ◽  
Vol 4 (36) ◽  
pp. 1965-1971 ◽  
Author(s):  
M.A.A. Asad ◽  
K. Sato ◽  
K. Tsuruta
Keyword(s):  
Grain Boundary ◽  
Water Molecule ◽  
First Principles ◽  
First Principles Calculation ◽  
Water Dissociation ◽  
Ion Release ◽  
Dissociation Process ◽  
First Principles Study ◽  
Dissociation Dynamics ◽  
Tilt Grain Boundary

ABSTRACTUsing first-principles calculation, we investigate water-dissociation dynamics in a Σ5 tilt grain boundary (GB) of Methyl-Ammonium Lead Triiodide (MAPbI3) perovskite. We find that the water dissociation process undergoes with two-step reaction at the GB: one of H ions of a water molecule that segregates into the GB is dissociated, migrates along the GB, and is attracted by an N atom in the MAPbI3, following the H-ion release from the ammonium. The process thereby generates OH− ion and, in turn, leads to possible initiation of the degradation for crystallinity in the perovskite.

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.

First-principles study of a tilt grain boundary in rutile

1996 ◽  
Vol 54 (19) ◽  
pp. 13727-13733 ◽  
Author(s):  
I. Dawson ◽  
P. D. Bristowe ◽  
M.-H. Lee ◽  
M. C. Payne ◽  
M. D. Segall ◽  
...  
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
First Principles Study ◽  
Tilt Grain Boundary

Structures of a Σ = 9, [110]/{221} symmetrical tilt grain boundary in SrTiO3

2011 ◽  
Vol 46 (12) ◽  
pp. 4162-4168 ◽  
Author(s):  
T. Mitsuma ◽  
T. Tohei ◽  
N. Shibata ◽  
T. Mizoguchi ◽  
T. Yamamoto ◽  
...  
Keyword(s):  
Grain Boundary ◽  
Symmetrical Tilt ◽  
Tilt Grain Boundary
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