DFT Calculations to Study Hydrogen Localization and Diffusion in Disordered Bcc Ti-V-Cr Alloys

2019 ◽  
Vol 289 ◽  
pp. 205-211 ◽  
Author(s):  
Olga O. Bavrina ◽  
Marina G. Shelyapina ◽  
Daniel Fruchart ◽  
Nikola Novaković
Keyword(s):  
Experimental Data ◽  
Activation Energy ◽  
Diffusion Coefficient ◽  
Hydrogen Diffusion ◽  
Theoretical Study ◽  
Metal Species ◽  
Tetrahedral Sites ◽  
Diffusion Parameters ◽  
And Diffusion ◽  
Good Agreement

Here we report on the results of our theoretical study of hydrogen localization and motion in disordered bcc Ti-V-Cr alloys. The calculations have been carried out within a DFT supercell approach for a certain composition, namely Ti0.33V0.27Cr0.4 for H/M = 1/32. It was found that hydrogen is localized in highly distorted tetrahedral sites formed by different metal species. H atoms are displaced towards titanium. The estimation of the hydrogen diffusion parameters provides the activation energy value of 0.126 eV and the diffusion coefficient at 294 K equal to 1.9 10-10 m/s2 that is in good agreement with available experimental data.

Virus Removal by Filtration

1982 ◽  
Vol 14 (4-5) ◽  
pp. 253-256
Author(s):  
N Sriramula ◽  
M Chaudhuri
Keyword(s):  
Experimental Data ◽  
Escherichia Coli ◽  
Cationic Polyelectrolyte ◽  
Electrokinetic Phenomena ◽  
Virus Removal ◽  
Bacterial Virus ◽  
Gravity Settling ◽  
And Diffusion ◽  
Model Virus ◽  
Good Agreement

An investigation was undertaken on the removal of a model virus, bacterial virus MS2 against Escherichia coli, by sand filtration using untreated, and alum or cationic polyelectrolyte treated media, and uncoagulated as well as alum coagulated influent. Data on discrete virus removal were satisfactorily accounted for by electrokinetic phenomena and diffusion. For virus in association with turbidity, filter coefficients computed from experimental data were in good agreement with those predicted by mechanical straining and gravity settling which were the dominant mechanisms for removal of the turbidity particles to which the viruses attached.

Explanation of the Influence of Inflow Air Content on the Lift of Cavitating Hydrofoils

2018 ◽  
Vol 140 (8) ◽  
Author(s):  
Eduard Amromin
Keyword(s):  
Experimental Data ◽  
Theoretical Study ◽  
Lift Coefficient ◽  
Cavity Surface ◽  
Air Bubbles ◽  
Incoming Flow ◽  
Fluid Density ◽  
Air Content ◽  
Theoretical Results ◽  
Good Agreement

According to several known experiments, an increase of the incoming flow air content can increase the hydrofoil lift coefficient. The presented theoretical study shows that such increase is associated with the decrease of the fluid density at the cavity surface. This decrease is caused by entrainment of air bubbles to the cavity from the surrounding flow. The theoretical results based on such explanation are in a good agreement with the earlier published experimental data for NACA0015.

scholarly journals Drying Kinetics of Noni Seeds

2019 ◽  
Vol 11 (5) ◽  
pp. 250 ◽  
Author(s):  
Wellytton Darci Quequeto ◽  
Osvaldo Resende ◽  
Patrícia Cardoso Silva ◽  
Fábio Adriano Santos e Silva ◽  
Lígia Campos de Moura Silva
Keyword(s):  
Experimental Data ◽  
Activation Energy ◽  
Diffusion Coefficient ◽  
Moisture Content ◽  
Mathematical Models ◽  
Effective Diffusion Coefficient ◽  
Effective Diffusion ◽  
Information Criterion ◽  
Drying Kinetics ◽  
Kinetics Of

Noni seeds have been used for years as an important medicinal source, with wide use in the pharmaceutical and food industry. Drying is a fundamental process in the post-harvest stages, where it enables the safe storage of the product. Therefore, the present study aimed to fit different mathematical models to experimental data of drying kinetics of noni seeds, determine the effective diffusion coefficient and obtain the activation energy for the process during drying under different conditions of air temperature. The experiment used noni seeds with initial moisture content of 0.46 (decimal, d.b.) and dehydrated up to equilibrium moisture content. Drying was conducted under different controlled conditions of temperature, 40; 50; 60; 70 and 80 ºC and relative humidity, 24.4; 16.0; 9.9; 5.7 and 3.3%, respectively. Eleven mathematical models were fitted to the experimental data. The parameters to evaluate the fitting of the mathematical models were mean relative error (P), mean estimated error (SE), coefficient of determination (R2), Chi-square test (c2), Akaike Information Criterion (AIC) and Schwarz’s Bayesian Information Criterion (BIC). Considering the fitting criteria, the model Two Terms was selected to describe the drying kinetics of noni seeds. Effective diffusion coefficient ranged from 8.70 to 23.71 × 10-10 m2 s-1 and its relationship with drying temperature can be described by the Arrhenius equation. The activation energy for noni seeds drying was 24.20 kJ mol-1 for the studied temperature range.

Study of Donor Centres in n-InSb due to the Temperature Annealing

2005 ◽  
Vol 480-481 ◽  
pp. 197-200
Author(s):  
Y. Sayad ◽  
A. Nouiri
Keyword(s):  
Experimental Data ◽  
Activation Energy ◽  
Annealing Time ◽  
Annealing Temperature ◽  
Theoretical Study ◽  
Donor Concentration ◽  
Model Based ◽  
Proposed Model ◽  
Kinetics Of ◽  
Best Fit

An increasing of donor centres has been detected in n-InSb when it was submitted to anneal/quench with various annealing temperature (450 °C - 850 °C) and various annealing time (5 - 100 hours). A theoretical study of the kinetics of the conduction conversion of n-InSb at temperature annealing above 250 °C has been made. The present analysis indicates that the donor concentration increases with increasing of annealing time. In order to study this variation and to give a model for donor centres generated, a proposed model based on the simple kinetic is used to fit the variation of donor concentration as a function of annealing time. However, from the best fit of experimental data using the proposed model, the activation energy is determined.

Investigation of hydrogen diffusion behavior in 12Cr2Mo1R(H) steel by electrochemical tests and first-principles calculation

2021 ◽  
Vol ahead-of-print (ahead-of-print) ◽  
Author(s):  
Xiang Qiu ◽  
Kun Zhang ◽  
Qin Kang ◽  
Yicheng Fan ◽  
Hongyu San ◽  
...  
Keyword(s):  
Activation Energy ◽  
Diffusion Coefficient ◽  
Hydrogen Atom ◽  
Hydrogen Embrittlement ◽  
First Principles ◽  
Hydrogen Diffusion ◽  
First Principles Calculations ◽  
Content Type ◽  
Diffusion Behavior ◽  
Hydrogen Diffusion Coefficient

Purpose This paper aims to study the mechanism of hydrogen embrittlement in 12Cr2Mo1R(H) steel, which will help to provide valuable information for the subsequent hydrogen embrittlement research of this kind of steel, so as to optimize the processing technology and take more appropriate measures to prevent hydrogen damage. Design/methodology/approach The hydrogen diffusion coefficient of 12Cr2Mo1R(H) steel was measured by the hydrogen permeation technique of double electrolytic cells. Moreover, the influence of hydrogen traps in the material and experimental temperature on hydrogen diffusion behavior was discussed. The first-principles calculations based on density functional theory were used to study the occupancy of H atoms in the bcc-Fe cell, the diffusion path and the interaction with vacancy defects. Findings The results revealed that the logarithm of the hydrogen diffusion coefficient of the material has a linear relationship with the reciprocal of temperature and the activation energy of hydrogen atom diffusion in 12Cr2Mo1R(H) steel is 23.47 kJ/mol. H atoms stably exist in the nearly octahedral interstices in the crystal cell with vacancies. In addition, the solution of Cr/Mo alloy atom does not change the lowest energy path of H atom, but increases the diffusion activation energy of hydrogen atom, thus hindering the diffusion of hydrogen atom. Cr/Mo and vacancy have a synergistic effect on inhibiting the diffusion of H atoms in α-Fe. Originality/value This article combines experiments with first-principles calculations to explore the diffusion behavior of hydrogen in 12Cr2Mo1R(H) steel from the macroscopic and microscopic perspectives, which will help to establish a calculation model with complex defects in the future.

scholarly journals Relationship between the Transport Coefficients of Polar Substances and Entropy

Entropy ◽  
2019 ◽  
Vol 22 (1) ◽  
pp. 13
Author(s):  
Ivan Anashkin ◽  
Sergey Dyakonov ◽  
German Dyakonov
Keyword(s):  
Experimental Data ◽  
Thermal Conductivity ◽  
Diffusion Coefficient ◽  
High Pressures ◽  
Thermal Conductivity Coefficient ◽  
Good Description ◽  
Transport Coefficients ◽  
Viscosity Coefficient ◽  
Wide Region ◽  
Good Agreement

An expression is proposed that relates the transport properties of polar substances (diffusion coefficient, viscosity coefficient, and thermal conductivity coefficient) with entropy. To calculate the entropy, an equation of state with a good description of the properties in a wide region of the state is used. Comparison of calculations based on the proposed expressions with experimental data showed good agreement. A deviation exceeding 20% is observed only in the region near the critical point as well as at high pressures.

Hydrogen Diffusion in Boron Doped Diamond: Evidence of Hydrogen-Boron Interactions

1998 ◽  
Vol 510 ◽  
Author(s):  
J. Chevallier ◽  
B. Theys ◽  
C. Grattepain ◽  
A. Deneuville ◽  
E. Gheeraert
Keyword(s):  
Activation Energy ◽  
Boron Concentration ◽  
Hydrogen Diffusion ◽  
Diffusion Activation Energy ◽  
Boron Doped Diamond ◽  
Boron Doped ◽  
Hydrogen Ionization ◽  
Diffusion Temperature ◽  
And Diffusion ◽  
Diffusion Activation

AbstractDeuterium diffusion has been investigated in boron doped diamond as a function of the diffusion temperature and the boron concentration. The results show that, up to 480°C, hydrogen diffusion is limited by the boron concentration with a diffusion activation energy of 0.35 eV for [B] = 5×1019 cm−3. This first experimental evidence of deuterium-boron interactions in diamond is interpreted as the result of hydrogen ionization and diffusion of fairly mobile protons which form pairs with negatively charged boron acceptors

Smoothening by Self-Diffusion of Silicon during Annealing in a Rapid Processing Chamber

2013 ◽  
Vol 205-206 ◽  
pp. 364-369
Author(s):  
Pablo Eduardo Acosta-Alba ◽  
Christophe Gourdel ◽  
Oleg Kononchuk
Keyword(s):  
Atomic Scale ◽  
Crystal Surfaces ◽  
Surface Evolution ◽  
Origin And Evolution ◽  
Self Diffusion ◽  
Diffusion Parameters ◽  
Power Spectral ◽  
Rapid Processing ◽  
And Diffusion ◽  
Good Agreement

Atomic-scale mechanisms of thermal activated self-diffusion on crystal surfaces are investigated through AFM images. Surface evolution is studied by means of the Power Spectral Density (PSD) function over a large spatial bandwidth. We propose a parametric model based on the Mullins-Herring (MH) diffusion equation by adding two stochastic terms. Then, surface evolution during high temperature annealing in reducing ambient can be predicted. Very good agreement between experimental and theoretical roughness and diffusion parameters was observed. Origin and evolution of the stochastic terms, describing conservative and non-conservative noises, are discussed.

Long-Range Diffusion of Hydrogen in Solid-Solution PdCe Alloys as Deduced from Absorption Experiments

2008 ◽  
Vol 273-276 ◽  
pp. 381-387 ◽  
Author(s):  
Giovanni Mazzolai
Keyword(s):  
Activation Energy ◽  
Solid Solution ◽  
Thermal Decomposition ◽  
Diffusion Coefficient ◽  
High Temperature ◽  
Diffusion Constant ◽  
Absorption Data ◽  
Friction Measurements ◽  
And Diffusion ◽  
Diffusion Of Hydrogen

The diffusion of H and the thermal decomposition of hydrides have been investigated at high temperatures in two PdCe alloys of composition 5% and 9% Ce. It has been found that the H diffusion coefficient obeys an Arrhenius-type of law with the following values of the activation energy W and diffusion constant D0, ( )     = ± × = ± − s m D W eV 2 7 0 2 2 10 0.20 0.02 (Pd95Ce5 alloy) ( )     = ± × = ± − s m D W eV 2 7 0 2 1 10 0.24 0.01 (Pd91Ce9 alloy) The high-temperature absorption data match the low-temperature ones deduced from internal friction measurements, indicating that Ce atoms do not act as strong trapping centres for H. Thermal decomposition of hydrides in the Pd95Ce5H0.008 alloy occurs in a single stage showing a homogeneous solid solution state of the H-Me system.

scholarly journals Drying kinetics of yellow mombin (Spondias mombin L.) epicarp

2020 ◽  
Vol 24 (2) ◽  
pp. 121-127
Author(s):  
Gleyce K. I. Pinheiro ◽  
Daniel E. C. de Oliveira ◽  
Weder N. Ferreira Junior ◽  
Osvaldo Resende
Keyword(s):  
Experimental Data ◽  
Activation Energy ◽  
Diffusion Coefficient ◽  
Effective Diffusion Coefficient ◽  
Effective Diffusion ◽  
Initial Moisture Content ◽  
Sweet Taste ◽  
Information Criteria ◽  
Spondias Mombin ◽  
Drying Conditions

ABSTRACT Yellow mombin (Spondias mombin L.) fruits have relevant characteristics for industrialization and exhibit a pleasant aroma and sour-sweet taste, with significant amounts of vitamin A and carotenoids in their epicarp. The objective was to fit different mathematical models to the experimental data, using as criteria to select the best model - the Akaike Information Criteria (AIC) and Schwarz’s Bayesian Information Criteria (BIC), as well as to evaluate the effective diffusion coefficient and to determine the activation energy for yellow mombin epicarp submitted to different drying conditions. The experiment was carried out at the Instituto Federal de Educação, Ciência e Tecnologia Goiano, Brazil The epicarp of yellow mombin fruits with initial moisture content of 2.89 (dry basis, d.b.) were submitted to drying at temperatures of 40, 50, 60 and 70 °C until final moisture contents of 0.11, 0.10, 0.09 and 0.08 (d.b.), respectively. The Midilli model showed the best fit to the experimental data obtained. The choice of the model was confirmed by the AIC and BIC criteria. The increase of the drying temperature promoted increase in the effective diffusion coefficient, and the activation energy of the process was 21.50 kJ mol-1.

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