INVESTIGATION OF ELECTRONIC, ATOMIC AND VIBRATIONAL

PROPERTIES OF LIQUID LANTHANIDES USING

PSEUDOPOTENTIAL APPROACH

A RESERCH PROPOSAL SUBMITED TO

The Veer Narmad South Gujarat University
For The Registration of The Degree Of
Doctor Of Philosophy In Physics

BY
HARSHAL PRADIPKUMAR PATEL

UNDER THE SUPERVISION OF

1 Dr. P. B. THAKOR
DEPARTMENT OF PHYSICS
VEER NARMAD SOUTH GUJARAT UNIVERSITY
SURAT 395 007
 THE WORK DONE FOR THE M. PHIL. DISSERTATION
 In the M.Phil. Dissertation entitled “Thermophysical Properties of Liquid Lanthanides
Using Pseudopotential Theory” , various thermophysical and structural properties were
calculated using our well established model potential [a] .

 Form factor of all fifteen lanthanides (La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er,
Tm, Yb and Lu) were studied.

 We used the Gibbs Bogoliubov approximation to establish the link between

pseudopotential and structure factor.

 We choose the packing factor η by minizing the energy.

 The proper choice of reference system with model potential is primary
requirement to study the various properties of liquid metals.
 We choose the Percus Yevick Hard Sphere (PYHS) system to calculate
various structural and thermophysical properties.

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[a] P. B. Thakor, Y. A. Sonvane, H. P. Patel and A. R. Jani, AIP Conf. Proc., 1447, 557 (2012)
 Using our well established model potential with PYHS system, we calculated
the following structural and thermophysical properties
 Structure factor (S(q))

 Pair Distribution function (g(r))

 Long wave length limit (S(0))

 Internal energy (E) with its various contributions

 Entropy (S) with its various contributions

 Helmholtz free energy (F)

 Thermal expansion co-efficient (αV)

 Thermal pressure co-efficient (γV)

 Specific heat at constant volume (CV)

 Specific heat at constant pressure (CP)

 Isothermal Compressibility (χT)

 Pressure (P)

 The aforesaid calculated data’s were compared with others as well as available
experimental data and analyzed.
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 INTRODUCTION
 Solid, liquid and gas are the most common states of matter on the planet earth.

Historically this distinction is made based on qualitative differences in bulk properties.

 Describing the amorphous or glass material which is non crystalline or amorphous solids

that exhibits a glass transition when heated towards the liquid state.

 In 19th century, progress on the theory of the gaseous state.

 In 20th century, good progress on the solid state.

 In liquid, progress made slow process [1-5].

 In spite of this, there is an increasing need for understanding of the various properties of

metals in the liquid state because of their important role in metallurgical processes such

as slag-metal reactions [1].

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 WHY LIQUID METALS?
 Liquid metals can be described as mixtures of electrons and ions. Some of
the electrons (the core electrons) remain very close to nuclei and are
negligibly affected by the atomic motion.
 The remaining electrons (valence electrons) are mobile through the
assembly of ions and are responsible for the transport properties of the
liquid metals [8].
 Applications: Wide technological range from manufacturing to medical
equipments
 Defense Goods
 Jewelry and Decoration
 Industrial coating 5

 Medical tools (surgical blades)

 WHY RARE EARTH METALS?
 Quartz watches

 Walkie-talkies

 Camera shutters and lenses

 Fax machines

 Electric motors for hard disks

 CD players

 In LASER technology (Er)

 As a composite plastic dental fillings (YaF2)

 To measure the thickness of strip of steel and paper (Pr)

 Yellow Disprosium (Dy)

 High refractive index glass, flint glass, hydrogen storage devices and in battery-
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electrodes [11,12]
 MOTIVATION
 The inter atomic potentials of simple metals have been fully investigated with

sufficient accuracy but in the case of rare earth metals the hybridization of f
electron with d electron makes the things complex.

 In principle various properties can be estimated from structural data with

appropriate theory.

 In all these treatments considerable interest has been focused to find out the

better reference system to calculate the static structure factor of liquid metals
using pseudopotential approach.

 The choice of reference system is very important.

 Ideally the reference system which gives the minimum free energy and the

expression required for the calculations can be expressed possibly in an

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analytic form [1-50].

 Looking to this situation, it is worthwhile to study the various electronic,
atomic and vibrational properties of the liquid lanthanides (La, Ce, Pr,
Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu) using our own model
potential [11-18] by applying different reference systems like Percus
Yevick Hard Sphere (PYHS) [16,18-20], One Component Plasma (OCP)
[21,22], Charged Hard Sphere (CHS) [22-27], Hard Sphere Yukawa
(HSY) [28-32], Soft Sphere (SS) [33-35] and Optimized Random Phase
Approximation (ORPA) [36] etc.

 Thus the aim and perspective of the proposed work is “Investigation of

electronic transport, atomic transport and vibrational properties of
liquid lanthanides by pseudopotential approach” based on established
physical and computational approach. 8
 OBJECTIVES
 To find the application of pseudopotential theory in the study of liquid
lanthanides (La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu).

 To compute the structural based physical properties like

 Electronic transport properties

 Vibrational properties

 Atomic transport properties

with different reference systems (among Percus Yevick Hard Sphere (PYHS) [16,
18-20], One Component Plasma (OCP) [21,22], Hard Sphere Yukawa (HSY) [28-
32], Soft Sphere (SS) [33-35] and Optimized Random Phase Approximation
(ORPA) [36])

 To investigate the effect of exchange and correlation on aforesaid properties with

different local field correction functions (Hartree (H) [43], Taylor (T) [44]
Ichimaru- Utsami (IU) [45], Vashistha-Singwi (VS) [46], Sarkar et al. (S) [47]
and Farid et al. (F) [48] etc.). 9
 METHODOLOGY
 The analytical form of our model potential [11-18] is used to describe

the interactions of electrons with ions.

 Choose the different local field correction function to incorporate

exchange and correlation effects among the conduction electrons.

 Choose the better reference system along with our model potential [11-

18] to calculate the electronic transport, atomic transport and

vibrational properties of liquid lanthanides.

 Compare the present computational data with the available

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experimental and others theoretical data.

 SIGNIFICANCE OF THE STUDY
 Liquid metals are an outstanding example of systems which has a

numerous applications in various fields which is directly or

indirectly connected to the human civilization

 So, application of our own model potential [11-18] in the proposed

study will definitely add new contribution to understand the various

physical properties of metals in liquid state.

 Investigators are also emphasize that the work will be highly

beneficial to the other experimentalist or theoreticians working in the
same field.

 At last, we believe that our theoretical investigation of various

properties on liquid metals show the new path for further
investigation in the same field 11
 WORK PLAN
1st year:
 To Investigate the Electronic transport properties like electrical
resistivity, thermoelectric power and thermal conductivity of liquid
lanthanides (La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm,
Yb and Lu) with our own model potential [11-18]
 Interpret the obtained results due to different local field correction
functions

 To present our analyzed results to various State level/ National and

International level conferences

 To communicate our computed data to different scientific journals

for its publication 12
 2nd year:
 To calculate the Atomic transport properties (like shear velocity
and self diffusion coefficient) of liquid lanthanides

 To calculate the Vibrational properties (like phonon dispersion,

longitudinal and transverse sound velocities) of liquid
lanthanides (La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm,
Yb and Lu) with our developed pseudopotential [11-18]

 To analyze the present computed results with available

experimental as well as others theoretical data

 To present our analyzed results to various State level/ National

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and International level conferences
 3rd year:

 To calculate the Vibrational properties (modulus of

rigidity, young modulus and bulk modulus) of liquid

lanthanides

 To communicate the obtained results to scientific

journals for its publication

 Preparing thesis and submission

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FINANCIAL ASSISTANCE
We need a high speed computer with fully loaded
software to carry out the proposed work

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National and International Status

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 Such type of theoretical investigations is being done by other groups in a couple of Indian
and Foreign Universities/Institutes. Some of these are

 Indian Universities/Institutes:

• University of Pune, Pune

• Indian Institute of Science, Bangalore

• University of Rajasthan, Jaipur

• Barkatulla University, Bhopal

• Berhampur University, Berhampur

• Bhagalpur University, Bhagalpur

• S. P. University, Vallabh Vidyanagar

• Gujarat University, Ahmedabad

• Bhavnagar University, Bhavnagar

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• Punjab University, Chandigarh

• Cochin University of Science and Technology, Cochin

 Foreign Universities / Institutes:
• University of Maryland, USA
• University of Agriculture, Abeokuta, Nigeria
• International Centre for Theoretical Physics (ICTP), Trieste, Italy
• Al Balqa Applied University, Jordan
• University of Dhaka, Bangladesh
• Technische University, Chemnitz, Germany
• Sultan Qaboos University, Muscat, Oman
• University of Swaziland, Swaziland
• Enidhoven University of Technology, Enidhoven, Netherlands
• National Central University, Chung-li, China
• University of Waterloo, Waterloo, Ontario, Canada
• University of East Anglia, Norwich England, UK
• National Defense Academy, Yokosuka, Japan
• National Space Development Agency of Japan, Tsukuba, Japan
• Acadia University, Wolfville, NS, Canada
• Queen’s University, Kingston, Canada 18
• Institute of Metallurgy Ural’s Division of Russian Academy of Science, Russia
University de Metz, Metz Cedex 3, France
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Thank you

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