scholarly journals Interplay between H2O and CO2 coadsorption and space-charge on Y-doped BaZrO3 surfaces

2018 ◽  
Vol 6 (48) ◽  
pp. 24823-24830 ◽  
Author(s):  
Jonathan M. Polfus ◽  
Jing Yang ◽  
Bilge Yildiz
Keyword(s):  
Surface Chemistry ◽  
Space Charge ◽  
First Principles ◽  
Crucial Role ◽  
Surface Defects ◽  
First Principles Calculations

Crucial role of coadsorption, surface defects and subsurface space-charge on the surface chemistry of oxides is demonstrated by first-principles calculations.

Surface defect chemistry of Y-substituted and hydrated BaZrO3 with subsurface space-charge regions

2016 ◽  
Vol 4 (19) ◽  
pp. 7437-7444 ◽  
Author(s):  
Jonathan M. Polfus ◽  
Tor S. Bjørheim ◽  
Truls Norby ◽  
Rune Bredesen
Keyword(s):  
Surface Layer ◽  
Space Charge ◽  
Space Charge Region ◽  
First Principles ◽  
Surface Defect ◽  
Surface Defects ◽  
Defect Chemistry ◽  
First Principles Calculations ◽  
Proton Conducting ◽  
Charged Species

First-principles calculations were utilized to elucidate the complete defect equilibria of surfaces of proton conducting BaZrO3, encompassing charged species adsorbed to the surface, defects in the surface layer as well as in the subsurface space-charge region and bulk.

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.

scholarly journals A comparative study on the functionality of S- and P-based lubricant additives by combined first principles and experimental analysis

RSC Advances ◽  
2016 ◽  
Vol 6 (53) ◽  
pp. 47753-47760 ◽  
Author(s):  
M. C. Righi ◽  
S. Loehlé ◽  
M. I. De Barros Bouchet ◽  
S. Mambingo-Doumbe ◽  
J. M. Martin
Keyword(s):  
Shear Strength ◽  
Comparative Study ◽  
Surface Chemistry ◽  
Tribological Properties ◽  
Experimental Analysis ◽  
First Principles ◽  
Lubricant Additives ◽  
First Principles Calculations

Sulfur reduces the adhesion and shear strength of iron more effectively than phosphorus. The surface chemistry, well described by first principles calculations, impacts macroscale tribological properties.

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.

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.

Electronic Structure and Hydrogen Desorption in NaAlH4

2004 ◽  
Vol 837 ◽  
Author(s):  
S. Li ◽  
P. Jena ◽  
C. M. Araujo ◽  
R. Ahuja
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Metal Hydrides ◽  
Hydrogen Desorption ◽  
Light Metal ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Design And Synthesis

ABSTRACTFirst principles calculations based on gradient corrected density functional theory are carried out to understand the electronic structure and mechanisms responsible for desorption of hydrogen from Ti doped and vacancy containing sodium-alanate (NaAlH4). The energy necessary to remove a hydrogen atom from Ti doped NaAlH4 is significantly smaller than that from pristine NaAlH4 irrespective of whether Ti substitutes the Na or the Al site. However, the presence of Na and Al vacancies is shown to play an even more important role: The removal of hydrogen associated with both Na and Al vacancies is found to be exothermic. It is suggested that this role of vacancies can be exploited in the design and synthesis of complex light metal hydrides suitable for hydrogen storage.

scholarly journals Elucidating the role of surface chemistry on cationic phosphorus dendrimer–siRNA complexation

Nanoscale ◽  
2018 ◽  
Vol 10 (23) ◽  
pp. 10952-10962 ◽  
Author(s):  
Marco A. Deriu ◽  
Nicolas Tsapis ◽  
Magali Noiray ◽  
Gianvito Grasso ◽  
Nabil El Brahmi ◽  
...  
Keyword(s):  
Surface Chemistry ◽  
Structural Properties ◽  
Crucial Role ◽  
Small Interfering Rna ◽  
Sirna Delivery ◽  
Interfering Rna

In the field of dendrimers targeting small interfering RNA (siRNA) delivery, dendrimer structural properties, such as the surface chemistry, play a crucial role in the efficiency of complexation.

Theoretical search for high-performance thermoelectric donor–acceptor copolymers: the role of super-exchange couplings

2020 ◽  
Vol 8 (41) ◽  
pp. 21852-21861
Author(s):  
Xue Yong ◽  
Gang Wu ◽  
Wen Shi ◽  
Zicong Marvin Wong ◽  
Tianqi Deng ◽  
...  
Keyword(s):  
Effective Mass ◽  
Power Factor ◽  
First Principles ◽  
High Performance ◽  
First Principles Calculations ◽  
Thermoelectric Power Factor ◽  
Hole Effective Mass ◽  
Donor Acceptor ◽  
Weak Electron

First-principles calculations of a series of representing D–A copolymers demonstrated the strong Super-Exchange couplings induce not only small hole effective mass but also weak electron-phonon couplings, and eventually high thermoelectric power factor.

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