scholarly journals Hydrogen Solubility in Pd3Ag Phases from First-Principles Calculation

Metals ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 121 ◽  
Author(s):  
Liang Chen ◽  
Qian Wang ◽  
Wugui Jiang ◽  
Haoran Gong
Keyword(s):  
First Principles ◽  
Defect Formation ◽  
First Principles Calculation ◽  
Hydrogen Solubility ◽  
Present Calculation ◽  
Face Centered Cubic ◽  
Fundamental Properties ◽  
Formation Enthalpies ◽  
Potential Applications ◽  
Face Centered

First-principles calculation was used to systematically investigate hydrogen solubility in Pd3Ag phases. It was found that the solubility of hydrogen in Pd3Ag phases was much greater than in face-centered cubic (FCC) Pd, suggesting that Ag atoms enhanced hydrogen solubility with respect to FCC Pd. In addition, the present calculation also revealed that the anti-site defect formation enthalpies of Pd3Ag were close to zero, and the values of vacancy were positive and large, which indicated that Pd3Ag distributed compactly. In the process of hydrogen separation, anti-site defects decreased the hydrogen solubility in the Pd3Ag phases, i.e., the ordered Pd3Ag phases bestowed excellent properties of H selectivity. The results presented not only explore the fundamental properties of Pd3Ag phases and their various potential applications, but also agree with experimental observations reported in the literature.

Acetone Sensing Properties of NiO Nanofibers Based on Electrospinning

2020 ◽  
Vol 842 ◽  
pp. 231-235
Author(s):  
Xiang Xiang Fan ◽  
Meng Ru Li ◽  
Lan Tian Xie ◽  
Ya Juan Xu ◽  
Wu Ming He ◽  
...  
Keyword(s):  
Operating Temperature ◽  
Diabetic Patients ◽  
Face Centered Cubic ◽  
Optimal Operating ◽  
Working Temperature ◽  
Response Recovery ◽  
Potential Applications ◽  
Response And Recovery ◽  
Face Centered ◽  
P Type

Acetone is a main respiratory marker for diabetic patients. In this paper, P-type NiO nanofibers were prepared by electrospinning and used for the detection of acetone gas. NiO nanofibers were characterized by SEM and XRD. The uniform NiO nanofibers with face-centered cubic structure was obtained. The working temperature of NiO nanofibers was optimized, and the optimal operating temperature is 220°C. The response-recovery curve was tested, and the response and recovery time is 24.6 s and 610 s respectively. The response to different concentrations of acetone was also analyzed, and the detection limit was 100 ppb. These results show that NiO nanofibers based on electrospinning have potential applications in the respiratory testing of diabetes.

First-principles study of hydrogen trapping behavior in face centered cubic metals (M=Ni, Cu and Al) with monovacancy

2020 ◽  
Vol 45 (46) ◽  
pp. 25555-25566
Author(s):  
Weiwei Xing ◽  
Xing-Qiu Chen ◽  
Xiaobing Li ◽  
Yingche Ma ◽  
Bo Chen ◽  
...  
Keyword(s):  
First Principles ◽  
Face Centered Cubic ◽  
Hydrogen Trapping ◽  
Cubic Metals ◽  
First Principles Study ◽  
Face Centered

The Influence of Lattice Misfit on the Atomic Structures and Defect Energetics of Face Centered Cubic–Body Centered Cubic Interfaces

2012 ◽  
Vol 134 (2) ◽  
Author(s):  
X.-Y. Liu ◽  
R. G. Hoagland ◽  
M. J. Demkowicz ◽  
M. Nastasi ◽  
A. Misra
Keyword(s):  
Defect Formation ◽  
Lattice Misfit ◽  
Sink Strength ◽  
Interatomic Potentials ◽  
Face Centered Cubic ◽  
Atomic Structures ◽  
Atomistic Models ◽  
Face Centered ◽  
Formation Energies ◽  
Orientation Defect

Using “tunable” interatomic potentials, the lattice misfits for a fcc–bcc metal system have been varied in atomistic models, while keeping other properties essentially unchanged. The procedure and the fitting results of such tunable interatomic potentials for fcc–bcc systems are presented. Varying lattice misfits were found to significantly alter the atomic structure of fcc–bcc interfaces in Kurdjumov–Sachs crystallographic orientation. Defect formation energies at the interfaces were calculated. For vacancies, in general, high numbers of low energy sites are associated with high dislocation junction densities. For interstitials, the formation energies are all substantially below the bulk value, regardless of lattice misfits. These results are relevant to understanding the sink strength of interfaces with different atomic structures.

scholarly journals The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations

2016 ◽  
Vol 2016 ◽  
pp. 1-8
Author(s):  
Fuda Guo ◽  
Junyan Wu ◽  
Shuai Liu ◽  
Yongzhong Zhan
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Indium Content ◽  
The Other ◽  
First Principles Calculation ◽  
First Principles Calculations ◽  
Structure And Properties ◽  
Functional Theory ◽  
Formation Enthalpies

The phase stability, mechanical, electronic, and thermodynamic properties of In-Zr compounds have been explored using the first-principles calculation based on density functional theory (DFT). The calculated formation enthalpies show that these compounds are all thermodynamically stable. Information on electronic structure indicates that they possess metallic characteristics and there is a common hybridization between In-p and Zr-d states near the Fermi level. Elastic properties have been taken into consideration. The calculated results on the ratio of the bulk to shear modulus (B/G) validate that InZr3has the strongest deformation resistance. The increase of indium content results in the breakout of a linear decrease of the bulk modulus and Young’s modulus. The calculated theoretical hardness ofα-In3Zr is higher than the other In-Zr compounds.

scholarly journals First-principles calculation of intrinsic defect formation volumes in silicon

2005 ◽  
Vol 72 (19) ◽  
Author(s):  
Scott A. Centoni ◽  
Babak Sadigh ◽  
George H. Gilmer ◽  
Thomas J. Lenosky ◽  
Tomás Díaz de la Rubia ◽  
...  
Keyword(s):  
First Principles ◽  
Defect Formation ◽  
First Principles Calculation ◽  
Intrinsic Defect
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