scholarly journals Effect of strain on interactions of Σ 3{111} silicon grain boundary with oxygen impurities from first‐principles

2021 ◽  
Author(s):  
Rita Maji ◽  
Julia Contreras-Garca ◽  
Eleonora Luppi ◽  
Elena Degoli
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Oxygen Impurities

Fast hydrogen diffusion along the Σ7 grain boundary of α-Al2O3: A first-principles study

2016 ◽  
Vol 41 (47) ◽  
pp. 22214-22220 ◽  
Author(s):  
Fei Wang ◽  
Wensheng Lai ◽  
Rusong Li ◽  
Bin He ◽  
Sufen Li
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Hydrogen Diffusion ◽  
First Principles Study ◽  
Α Al2o3

Investigating behaviours of hydrogen in a tungsten grain boundary by first principles: from dissolution and diffusion to a trapping mechanism

2010 ◽  
Vol 50 (2) ◽  
pp. 025016 ◽  
Author(s):  
Hong-Bo Zhou ◽  
Yue-Lin Liu ◽  
Shuo Jin ◽  
Ying Zhang ◽  
G.-N. Luo ◽  
...  
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Trapping Mechanism ◽  
And Diffusion

The Properties of a Na-Doped Twist Boundary in SrTiO3 from First Principles

2002 ◽  
Vol 751 ◽  
Author(s):  
Roope K. Astala ◽  
Paul D. Bristowe
Keyword(s):  
Electronic Structure ◽  
Grain Boundary ◽  
Plane Wave ◽  
First Principles ◽  
Driving Force ◽  
Chemical Potential ◽  
Twist Boundary ◽  
Atomic Displacements ◽  
Formation Energies ◽  
Oxygen Chemical Potential

ABSTRACTThe segregation of Nasr impurities to a Σ = 5 [001] twist boundary in SrTiO3 is studied using DFT-based plane-wave pseudopotential techniques. The formation energies of the impurities are calculated as a function of oxygen chemical potential and electron chemical potential. The results indicate a strong driving force for segregation to the boundary and that the Na impurities exhibit acceptor-like behaviour. The atomic displacements caused by the impurities are small both in the bulk and at the grain boundary. Based on the results a model is suggested in which Nasr segregation is driven by soft relaxation of the electronic structure.

First-principles study of grain boundary sliding inα−Al2O3

2007 ◽  
Vol 75 (18) ◽  
Author(s):  
Kaoru Nakamura ◽  
Teruyasu Mizoguchi ◽  
Naoya Shibata ◽  
Katsuyuki Matsunaga ◽  
Takahisa Yamamoto ◽  
...  
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Grain Boundary Sliding ◽  
First Principles Study ◽  
Boundary Sliding

Grain Boundary Embrittlement of Fe Induced by P Segregation: First-Principles Tensile Tests

2011 ◽  
Vol 409 ◽  
pp. 455-460 ◽  
Author(s):  
Motohiro Yuasa ◽  
Mamoru Mabuchi
Keyword(s):  
Tensile Strength ◽  
Grain Boundary ◽  
First Principles ◽  
Tensile Tests ◽  
Bond Breaking ◽  
Charge Densities ◽  
Grain Boundary Embrittlement ◽  
Boundary Embrittlement

The GB embrittlement mechanism of Fe enhanced by P segregation has been investigated by first-principles tensile tests because a P atom is a famous GB embrittler in Fe. The first-principles tensile tests have been performed on Fe with two P-segregated GBs, where P atoms are located at the different sites, and with a nonsegregated GB. The tensile strength and the strain to failure in the P-segregated GBs were lower than those in the nonsegegated GB. The first bond breaking occurred at the Fe-P bond owing to the covalent-like characteristics, although the charge densities were high at the Fe-P bonds even just before the bond breaking. This premature bond breaking of Fe-P was independent of the location of the P atom.

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