scholarly journals Segregation of Alkali and Alkaline Earth Metals at Σ11(113)[110] Grain Boundary in Aluminum from First-Principles Calculations

2012 ◽  
Vol 53 (9) ◽  
pp. 1699-1705 ◽  
Author(s):  
Tokuteru Uesugi ◽  
Kenji Higashi
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Alkaline Earth ◽  
Alkaline Earth Metals ◽  
First Principles Calculations

Promoting alkali and alkaline-earth metals on MgO for enhancing CO2capture by first-principles calculations

2014 ◽  
Vol 16 (45) ◽  
pp. 24818-24823 ◽  
Author(s):  
Kiwoong Kim ◽  
Jeong Woo Han ◽  
Kwang Soon Lee ◽  
Won Bo Lee
Keyword(s):  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metals ◽  
Alkaline Earth Metal ◽  
First Principles Calculations

Among 9 alkali and alkaline-earth metal promoters, Li, Ca, and Sr were identified as adequate promoters.

scholarly journals Manipulating intrinsic behaviors of graphene by substituting alkaline earth metal atoms in its structure

RSC Advances ◽  
2017 ◽  
Vol 7 (27) ◽  
pp. 16360-16370 ◽  
Author(s):  
Muhammad Rafique ◽  
Yong Shuai ◽  
He-Ping Tan ◽  
Muhammad Hassan
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Monolayer Graphene ◽  
Alkaline Earth Metal ◽  
First Principles Calculations ◽  
Metal Atoms

In this paper, the structural, electronic, magnetic and optical properties of alkaline earth metal (AEM) atom-doped monolayer graphene are investigated using first-principles calculations.

Defect chemistry of a BaZrO3 Σ3 (111) grain boundary by first principles calculations and space–charge theory

2012 ◽  
Vol 14 (35) ◽  
pp. 12339 ◽  
Author(s):  
Jonathan M. Polfus ◽  
Kazuaki Toyoura ◽  
Fumiyasu Oba ◽  
Isao Tanaka ◽  
Reidar Haugsrud
Keyword(s):  
Grain Boundary ◽  
Space Charge ◽  
First Principles ◽  
Defect Chemistry ◽  
First Principles Calculations

First Principles Calculations on ∑ 3 Grain Boundary Impurities in Polycrystalline Silicon

2009 ◽  
Author(s):  
A. Suvitha ◽  
N. S. Venkataramanan ◽  
R. Sahara ◽  
H. Mizuseki ◽  
Y. Kawazoe
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Polycrystalline Silicon ◽  
First Principles Calculations

Properties of Iron Atoms at Grain Boundaries in Fe and Fe72Al28

1998 ◽  
Vol 527 ◽  
Author(s):  
O. Schneeweiss ◽  
I. Turek ◽  
J. Čermák ◽  
P. Lejček
Keyword(s):  
Grain Boundary ◽  
Grain Boundaries ◽  
Single Crystals ◽  
First Principles ◽  
Magnetic Moments ◽  
Emission Mössbauer Spectroscopy ◽  
First Principles Calculations ◽  
Hyperfine Parameters ◽  
Impurity Atoms ◽  
Atomic Spacing

ABSTRACTLocation of diffused 57Co atoms in single crystals, bicrystals and polycrystals of pure iron and Fe72Al28alloy were investigated by means of emission Mössbauer spectroscopy. To interpret the results, first principles calculations of iron atom magnetic moments and hyper-fine field were carried out. From comparison of M6ssbauer spectra of single crystals with those of bicrystals and polycrystals, an information about grain boundary positions occupied by diffusing atoms is obtained. It is shown that about 5% of the diffusing atoms at the {112} grain boundary of iron are located at the positions either having impurity atoms in the nearest neighbourhood or characterized by larger atomic spacing in comparison with the bulk. In the Fe72Al28 a dominating portion of diffusing atoms have different surrounding than in grain volume. An enrichment of grain boundaries by aluminum could explain their hyperfine parameters.

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