Role of Atomic Size and Valence in Bonding and Diffusion at Metal Surfaces

1992 ◽  
Vol 280 ◽  
Author(s):  
Peter J. Feibelman
Keyword(s):  
Diffusion Barrier ◽  
First Principles ◽  
Metal Surfaces ◽  
Experimental Results ◽  
First Principles Calculations ◽  
Atomic Size ◽  
Self Diffusion ◽  
Chemical Concepts ◽  
And Diffusion

ABSTRACTFirst-principles calculations and corresponding experimental results underline the importance of basic chemical concepts in understanding bonding and diffusion of atoms at and on metal surfaces. Examples discussed include the outward relaxation of clean Be(0001), the separation energies of metal-adatom dimers, concerted substitutional self-diffusion on fcc(001) and (110) surfaces, and adsorption and diffusion barrier sites for adatoms near steps.

Comparative Studies on VS2 Bilayer and VS2/Graphene Heterostructure as the Anodes of Li Ion Battery

2021 ◽  
Vol 894 ◽  
pp. 61-66
Author(s):  
Rui Zhi Dong
Keyword(s):  
Binding Energy ◽  
Diffusion Barrier ◽  
First Principles ◽  
Electronic Devices ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Capacity Loss ◽  
Li Ion ◽  
And Diffusion

Due to the development of various mobile electronic devices, such as electric vehicles, rechargeable ion batteries are becoming more and more important. However, the current commercial lithium-ion batteries have obvious defects, including poor safety from Li dendrite and flammable electrolyte, quick capacity loss and low charging and discharging rate. It is very important to find a better two-dimensional material as the anode of the battery to recover the disadvantages. In this paper, first principles calculations are used to explore the performances of VS2 bilayer and VS2 / graphene heterostructure as the anodes of Li ion batteries. Based on the calculation of the valences, binding energy, intercalation voltage, charge transfer and diffusion barrier of Li, it is found that the latter can be used as a better anode material from the perspective of insertion voltage and binding energy. At the same time, the former one is better in terms of diffusion barrier. Our study provides a comprehensive understanding on VS2 based 2D anodes.

An effective and efficient approach to p-type AlN by Be2:O codoping from first-principles calculations

2016 ◽  
Vol 30 (20) ◽  
pp. 1650257
Author(s):  
Meng Zhao ◽  
Wenjun Wang ◽  
Jun Wang ◽  
Junwei Yang ◽  
Weijie Hu ◽  
...  
Keyword(s):  
First Principles ◽  
Ionization Energy ◽  
Hole Concentration ◽  
Valence Band Maximum ◽  
First Principles Calculations ◽  
Mutual Compensation ◽  
Efficient Approach ◽  
P Type ◽  
Codoping Method

Various Be:O-codoped AlN crystals have been investigated via first-principles calculations to evaluate the role of the different combinations in effectively and efficiently inducing p-type carriers. It is found that the O atom is favored to bond with two Be atoms. The formed Be2:O complexes decrease the acceptor ionization energy to 0.11 eV, which is 0.16 eV lower than that of an isolated Be in AlN, implying that the hole concentration could probably be increased by 2–3 orders of magnitude. The electronic structure of Be2:O-codoped AlN shows that the lower ionization energy can be attributed to the interaction between Be and O. The Be–O complexes, despite failing to induce p-type carriers for the mutual compensation of Be and O, introduce new occupied states on the valence-band maximum (VBM) and hence the energy needed for the transition of electrons to the acceptor level is reduced. Thus, the Be2:O codoping method is expected to be an effective and efficient approach to realizing p-type AlN.

Doped graphenes as anodes with large capacity for lithium-ion batteries

2016 ◽  
Vol 4 (35) ◽  
pp. 13407-13413 ◽  
Author(s):  
Liujiang Zhou ◽  
Z. F. Hou ◽  
Bo Gao ◽  
Thomas Frauenheim
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Lithium Ion ◽  
Doping Effect ◽  
Chemical Doping ◽  
First Principles Calculations ◽  
Large Capacity ◽  
And Diffusion ◽  
Li Storage

To understand the chemical doping effect on the lithium (Li) storage of graphene, we have performed first-principles calculations to study the adsorption and diffusion of Li adatoms on boron (B)- and nitrogen (N)-doped graphenes, which include individual and paired B (and N) dopants in graphene.

Computational and Experimental Insights into the Role of Acidic Molecules on the Corrosion Behavior on 7A46 Aluminum Alloy

2021 ◽  
Vol 21 (4) ◽  
pp. 2221-2233
Author(s):  
Yaru Liu ◽  
Qinglin Pan ◽  
Xiangdong Wang ◽  
Ye Ji ◽  
Qicheng Liu ◽  
...  
Keyword(s):  
Corrosion Resistance ◽  
Aluminum Alloy ◽  
Corrosion Behavior ◽  
First Principles ◽  
First Principles Calculations ◽  
Corrosive Media ◽  
Corrosion Depth ◽  
Corrosion Mechanisms ◽  
Nanoscale Level

The corrosion mechanisms for different corrosive media on the aged 7A46 aluminum alloy were systematically investigated at nanoscale level. The combination of empirical intergranular and exfoliation corrosion behavior was employed, and coupled with first-principles calculations. Results revealed that the dispersed distribution of matrix precipitates (MPs) leads to the enhancement of the corrosion resistance pre-ageing (PA) followed by double-ageing (PA-DA) alloy. The deepest corrosion depth of PA-DA alloy was in hydrochloric acid, and the calculation result demonstrates that the passivation effect in combination with the accumulation of corrosion products in nitric acid protect the PA-DA alloy from further corrosion.

Trends in water-promoted oxygen dissociation on the transition metal surfaces from first principles

2017 ◽  
Vol 19 (3) ◽  
pp. 2364-2371 ◽  
Author(s):  
Ming Yan ◽  
Zheng-Qing Huang ◽  
Yu Zhang ◽  
Chun-Ran Chang
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Metal Surfaces ◽  
Oxygen Dissociation ◽  
Transition Metal Surfaces

The trend of O2 dissociation on the nine transition metal surfaces and the promotional role of water were systematically investigated.

Optical properties of CeBO3 and CeB3O6 compounds: first-principles calculations and experimental results

2004 ◽  
Vol 177 (1) ◽  
pp. 89-100 ◽  
Author(s):  
F Goubin ◽  
Y Montardi ◽  
P Deniard ◽  
X Rocquefelte ◽  
R Brec ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Experimental Results ◽  
First Principles Calculations

scholarly journals First-principles study of Ni adatom migration on graphene with vacancies

RSC Advances ◽  
2019 ◽  
Vol 9 (33) ◽  
pp. 18823-18834
Author(s):  
E. E. Hernández-Vázquez ◽  
F. Munoz ◽  
S. López-Moreno ◽  
J. L. Morán-López
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
P Adsorption ◽  
First Principles Study ◽  
And Diffusion

Adsorption and diffusion of Ni atom over graphene with a vacancy were studied using first-principles calculations.

The Role of Phase Stability in Ductile, Ordered B2 Intermetallics

2006 ◽  
Vol 980 ◽  
Author(s):  
James R. Morris ◽  
Yiying Ye ◽  
Maja Krcmar ◽  
Chong Long Fu
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
Tensile Ductility ◽  
Stacking Faults ◽  
Low Energy ◽  
First Principles Calculations ◽  
Phase Competition ◽  
Transformation Pathway ◽  
Shape Memory Materials

AbstractWe discuss the underlying atomistic mechanism for experimentally observed large tensile ductility in various strongly ordered B2 intermetallic compounds. First-principles calculations demonstrate that all of the compounds exhibit little energy differences between the B2, B27 and B33 phases. These calculations relate observations of ductility in YAg, YCu and ZrCo to shape-memory materials including NiTi. One transformation pathway between the B2 and B33 phases establishes a connection between this phase competition, and stacking faults on the {011}B2 plane. The low energy of such a stacking fault will lead to splitting of the b=<100> dislocations into b/2 partials, observed in ZrCo, TiCo, and in the B19' phase of NiTi. Calculations demonstrate that this pathway is competitive with the traditional pathway for NiTi.

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