Theoretical Investigation of Atomic Transport Properties of 4d Transition Metals in Liquid Phase

2013 ◽  
Vol 665 ◽  
pp. 136-142
Author(s):  
Pankajsinh B. Thakor ◽  
Y.A. Sonvane ◽  
Ashvin R. Jani
Keyword(s):  
Liquid Phase ◽  
Transition Metals ◽  
Transport Properties ◽  
Hard Sphere ◽  
Structural Information ◽  
Viscosity Coefficient ◽  
Model Potential ◽  
Self Diffusion ◽  
Atomic Transport ◽  
Component Plasma

Present article deals with atomic transport properties like self-diffusion coefficient (D) and viscosity coefficient (η) of 4d transition metals in liquid state. To describe structural information we have used different reference systems like Percus - Yevick Hard Sphere (PYHS), One Component Plasma (OCP) and Charge Hard Sphere (CHS) systems alongwith our newly constructed parameter free model potential. To see the effect of different correction functions on atomic transport properties, we have used different local field correction functions like Hartree (H), Vashishta-Singwi (VS), Hubbard-Sham (HS), Sarkar et al (S), Ichimaru-Utsumi (IU), Taylor (T) and Farid et al (F). From the present results we conclude that our newly constructed model potential successfully calculated atomic transport properties of 4d transition metals in liquid phase.

Atomic Transport Properties of 3D Liquid Transition Metals Using Different Reference Systems

2013 ◽  
Vol 209 ◽  
pp. 147-150
Author(s):  
Pankajsinh B. Thakor ◽  
Yogeshkumar A. Sonvane ◽  
Ashvin R. Jani
Keyword(s):  
Transition Metals ◽  
Transport Properties ◽  
Reference System ◽  
Hard Sphere ◽  
Viscosity Coefficient ◽  
Model Potential ◽  
Vital Role ◽  
Correction Function ◽  
Atomic Transport ◽  
Liquid Transition

Atomic transport properties like self diffusion coefficient (D), viscosity coefficient (η) of 3d liquid transition metals are studied. Here we have applied our own model potential to describe electron ion interaction with different reference system like Percus - Yevick Hard Sphere (PYHS), One Component Plasma (OCP) and Charge Hard Sphere (CHS) systems. We have investigated the effect of different correction function like Hartree (H), Vashishta-Singwi (VS), Hubbard-Sham (HS), Sarkar et al (S), Ichimaru-Utsumi(IU), Taylor (T) and Farid et al (F) on atomic transport properties. The proper choice of the model potential alongwith the local field correction function and reference system plays a vital role in the study of the atomic transport properties of 3d liquid transition metals.

scholarly journals STRUCTURAL ANALYSIS OF LIQUID 3D TRANSITION METALS USING CHARGED HARD SPHERE REFERENCE SYSTEM

2007 ◽  
Vol 14 (1) ◽  
pp. 15 ◽  
Author(s):  
P. B. THAKOR ◽  
P. N. GAJJAR ◽  
A. R. JANI
Keyword(s):  
Transition Metals ◽  
Reference System ◽  
Hard Sphere ◽  
Interatomic Distance ◽  
Structural Information ◽  
Model Potential ◽  
Nearest Neighbour ◽  
Shell Elements ◽  
Experimental Findings ◽  
Good Agreement

The Charged Hard Sphere (CHS) reference system is applied to study the structural analysis of liquid 3d transition metals. Here we report the structure factor S(q), pair distribution function g (r), interatomic distance r1 of nearest neighbour atoms and coordination number n$_1$ for liquid 3d transition metals viz: Ti, V, Cr, Mn, Fe, Co, Ni and Cu. To describe electron–ion interaction our own model potential is employed alongwith the local field correction due to Sarkar et al (SS). The present results of S(q) and g (r) are in good agreement with experimental findings. The maximum discrepancy obtained from the experimental data for the coordination number is 4.22% in the case of Ti while the lowest is 0.31% for Cu. Thus CHS is capable of explaining the structural information of a nearly empty d-shell, nearly filled d-shell and fully filled d-shell elements.

scholarly journals Theoretical Investigation of Thermodynamical and Structural Properties of 3d Liquid Transition Metals Using Different Reference Systems

2012 ◽  
Vol 2012 ◽  
pp. 1-17 ◽  
Author(s):  
Y. A. Sonvane ◽  
P. B. Thakor ◽  
A. R. Jani
Keyword(s):  
Transition Metals ◽  
Structural Properties ◽  
Theoretical Investigation ◽  
Structure Factor ◽  
Hard Sphere ◽  
Wave Length ◽  
Model Potential ◽  
Vital Role ◽  
Reference Systems ◽  
Liquid Transition

The present paper deals with the theoretical investigation of thermodynamical and structural properties like internal energy (E), entropy (S), Helmholtz free energy (F), isothermal compressibility (χT), specific Heat (CV), structure factor S(q), and long wave length limit S(0) of structure factor of 3d liquid transition metals. To describe electron-ion interaction we have used our newly constructed parameter free model potential. To perform this task, we have used different reference systems like Percus Yevick Hard Sphere (PYHS), One Component Plasma (OCP), and Charged Hard Sphere (CHS) reference systems. We have also seen the influence of different local field correction functions like Hartree (HR), Taylor (TR), and Sarkar et al. (SR) on thermodynamical properties of 3d liquid transition metals. Finally we conclude that the proper choice of the model potential along with reference system plays a vital role in the study of thermodynamical and structural properties of 3d liquid transition metals.

Transport properties of porous γ-alumina from diffusion in liquids and gases

1988 ◽  
Vol 53 (6) ◽  
pp. 1217-1228
Author(s):  
Petr Uchytil ◽  
Petr Schneider
Keyword(s):  
Liquid Phase ◽  
Pore Structure ◽  
Transport Properties ◽  
Gas Diffusion ◽  
Diffusion In Liquids

Transport characteristics of four porous samples with bidisperse or broad monodisperse pore structure were determined by combination of diffusion and permeation measurements with simple gases and compared with results obtained from diffusion of toluene or α,α,α-trifluorotoluene in cyclohexane in liquid phase. From comparison of both types of results it followed that all pores are decisive for the rate of diffusional transport in liquids, whereas only the wide transport pores are significant in gas diffusion.

Effects of interionic pair interactions on atomic transport properties of liquid Al

2021 ◽  
Author(s):  
M. A. Mohaiminul Islam ◽  
R. C. Gosh ◽  
Fysol Ibna Abbas ◽  
G. M. Bhuiyan
Keyword(s):  
Transport Properties ◽  
Atomic Transport ◽  
Pair Interactions
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