scholarly journals In-plane orientation effects on the electronic structure, stability, and Raman scattering of monolayer graphene on Ir(111)

2011 ◽  
Vol 83 (12) ◽  
Author(s):  
Elena Starodub ◽  
Aaron Bostwick ◽  
Luca Moreschini ◽  
Shu Nie ◽  
Farid El Gabaly ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Raman Scattering ◽  
Monolayer Graphene ◽  
Structure Stability ◽  
Plane Orientation ◽  
Orientation Effects

Effect of Alloying Elements V, Cr and Ni on the Electronic Structure and Mechanical Properties of FeAl from First-Principles Calculation

2014 ◽  
Vol 887-888 ◽  
pp. 378-383 ◽  
Author(s):  
Yu Chen ◽  
Zheng Jun Yao ◽  
Ping Ze Zhang ◽  
Dong Bo Wei ◽  
Xi Xi Luo ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Elastic Constants ◽  
First Principles ◽  
Density Functional ◽  
Valence Bond ◽  
Ternary Alloys ◽  
First Principles Calculation ◽  
Structure Stability ◽  
Alloying Element

The structure stability, mechanical properties and electronic structures of B2 phase FeAl intermetallic compounds and FeAl ternary alloys containing V, Cr or Ni were investigated using first-principles density functional theory calculations. Several models are established. The total energies, cohesive energies, lattice constants, elastic constants, density of states, and the charge densities of Fe8Al8 and Fe8XAl7 ( X=V, Cr, Ni ) are calculated. The stable crystal structures of alloy systems are determined due to the cohesive energy results. The calculated lattice contants of Fe-Al-X ( X= V, Cr, Ni) were found to be related to the atomic radii of the alloy elements. The calculation and analysis of the elastic constants showed that ductility of FeAl alloys was improved by the addition of V, Cr or Ni, the improvement was the highest when Cr was used. The order of the ductility was as follows: Fe8CrAl7 > Fe8NiAl7 > Fe8VAl7 > Fe8Al8. The results of electronic structure analysis showed that FeAl were brittle, mainly due to the orbital hybridization of the s, p and d state electron of Fe and the s and p state electrons of Al, showing typical characteristics of a valence bond. Micro-mechanism for improving ductility of FeAl is that d orbital electron of alloying element is maily involved in hybridization of FeAl, alloying element V, Cr and Ni decrease the directional property in bonding of FeAl.

Deep-ultraviolet Raman scattering studies of monolayer graphene thin films

Carbon ◽  
2015 ◽  
Vol 81 ◽  
pp. 807-813 ◽  
Author(s):  
Hsiang-Lin Liu ◽  
Syahril Siregar ◽  
Eddwi H. Hasdeo ◽  
Yasuaki Kumamoto ◽  
Chih-Chiang Shen ◽  
...  
Keyword(s):  
Thin Films ◽  
Raman Scattering ◽  
Monolayer Graphene ◽  
Deep Ultraviolet

Mixed-Valence Cyanopyridine-Bridged Complexes of Pentacyanoferrate and Pentaammineruthenium:  Electronic Structure, Stability, and Redox Reactivity

1996 ◽  
Vol 35 (26) ◽  
pp. 7718-7727 ◽  
Author(s):  
Alejandra E. Almaraz ◽  
Luis A. Gentil ◽  
Luis M. Baraldo ◽  
José A. Olabe
Keyword(s):  
Electronic Structure ◽  
Mixed Valence ◽  
Structure Stability ◽  
Redox Reactivity
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