A RESEARCH PROPOSAL

By
Sonvane Yogeshkumar A.
Under the Supervision of
Dr. P.B. Thakor
 STUDY OF VARIOUS PHYSICAL
PROPERTIES OF SOME TRANSITION
LIQUID METALS BY
PSEUDOPOTENTIAL APPROACH
Introduction
 Why Liquid Metal ?
 The states of matter, primarily, be divided into three classes i.e.
solid, liquid and gas. Also there is one special state, which is
called “amorphous or glassy”.

 By the end of the 19th century, good progress had been made on
the theory of the gaseous state .

 During the 20th century, great advances have been obtained in

the theory of the solid state.

 In contrast to these two states, The theory of the liquid state

seems to have made slow progress.
 But 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 [1-5].

 Recent progress in the structural analysis of non-crystalline materials

reveals many interesting microscopic features for their structures.

 Various properties of non-crystalline materials can be estimated from

the structural data (like structure factor; S(q) and pair distribution
function; g(r)) when coupled with an appropriate theory.
 Because of its importance to physics, chemistry, metallurgy, industry,
engineering and materials science, there are many theoretical
treatments on the relation between microscopic structure and
macroscopic properties for non-crystalline materials [1-61].

 In all these treatments, considerable interest has been focused to

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

 Thus the choice of the reference system is clearly very important.

 Ideally the basis for choosing the best reference system is that one
expects it to give the lowest free energy and the expressions required
for the calculations can be expressed possibly in an analytic form.

 Hence the literature survey [1-61] suggests that it is highly desirable to

search a better reference system which gives good explanation of
various physical properties when it is used with a particular model
potential.

 Thus proper combination of a model potential and a reference system

is one of the basic requirements in explaining various physical
properties of liquid metals.
 Why transition liquid metals?
 In all these studies[1-61] very few attempts have been made on transition
liquid metals.

 One of the most interesting points in the field of liquid state physics is
whether the liquid structure of transition metals having the incomplete
d shells differs from that of simple metals [2].

 Looking to this situation, it is worthwhile to study the various physical

properties of some liquid transition (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu,
Zn, Zr, Pd, Ag, Cd, Pt, Au and Hg) metals using our own model
potential by applying different reference systems to incorporate the
structural information of liquid.
 Thus the aim and perspective of the present work is “Study

of various physical properties of some transition liquid

metals by pseudopotential approach” based on established

physical and computational approach.

Review of Research and
Development in the Subject
 The various properties of liquid metals have been extensively studied
with increasing sophistication in the modeling of the inter-ionic forces
and in the classical statistical mechanics treatment of ionic
correlations [1-61].

 Although a lot of work has been done on it, still some questions await
a definite answer. The limitations of linear-response-theory based
interactions are well known.

 It is also possible to consider the interactions based on second order

perturbation theory as effective pair-wise potentials.
 In all these attempts the use of pseudopotential approach is found a
remarkable success. But many existing studies have been limited to
local model potentials with empirically determined parameters.

 It is found in the literature survey [1-61] that some ab-initio

pseudopotentials suitable for perturbation theory of the ionic
interactions were generated. In general, the pseudopotentials like

 Fiolhais et al model [6, 8, 9]

 Ashcroft empty core model (AS) [7, 11, 13, 15]

 Heine-Abarenkov model (HA) [11, 20, 21]

 Harmonic model potential (HMP) [11, 20, 21]

 Krasko-Gursky (KG) model [12, 27]

 Animalu Heine (AH) model [12]

 Generalized nonlocal model potential (GNMP) [40, 53, 57]

 Energy independent nonlocal model potential (EINMP) [25, 26] etc. have
been applied to study the various properties of liquids.
 To describe the structural information researchers have used different

reference systems like

 Percus-Yevick Hard Sphere (PYHS) [13-26]

 One Component Plasma (OCP) [27-38]

 Charged Hard Sphere (CHS) [39-50]

 Hard Sphere Yukawa (HSY) [51, 52]

 Soft Sphere (SS) [53-56]

 Optimized Random Phase Approximation (ORPA) [57-61].

 We believe that only a combined analysis of structure and

structural based various properties should be able to assess

the quality of any model for the inter-ionic forces.

Objectives
 To test the usefulness of pseudopotential theory in the study of liquid
metals

 The work will be carried out on some transition liquid metals viz; Sc,
Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Zr, Pd, Ag, Cd, Pt, Au and Hg

 The structural properties like structure factor, pair distribution

function, interatomic distance, long wavelength limit and coordination
number will be computed using different reference systems.
 To estimate the structural based various physical properties like

 Internal energy

 Entropy

 Helmholtz free energy

 Electrical resistivity

 Thermoelectric power

 Self diffusion coefficient

 Viscosity coefficient

 Isothermal compressibility etc..

 Apply our own model potential to describe the electron-ion interaction
in the above mentioned study

 To investigate the influence of exchange and correlation effects by

applying different local field correction functions in the above
mentioned study

 Finally, find out the better reference system along with our own model
potential
 Element Atomic Electron M.P . B.P. Density
Sym.
Category Name Weight configuration ( °C) ( °C ) (g/cm3)
Scandium Sc 44.956 [Ar] 4s2 3d1 1539 2832 2.990

Titanium Ti 47.867 [Ar] 4s2 3d2 1660 3287 4.540

Vanadium V 50.942 [Ar] 4s2 3d3 1890 3380 6.110

Chromium Cr 51.996 [Ar] 4s2 3d3 1857 2672 7.190

Manganese Mn 54.938 [Ar] 4s2 3d5 1245 1962 7.430

3d
Iron Fe 55.845 [Ar] 4s2 3d6 1535 2750 7.870

Cobalt Co 58.933 [Ar] 4s2 3d7 1495 2870 8.900

Nickel Ni 58.693 [Ar] 4s2 3d8 1453 2732 8.900

Copper Cu 63.546 [Ar] 4s1 3d10 1083 2567 8.960

Zinc Zn 65.390 [Ar] 4s2 3d10 420 907 7.130
Zirconium Zr 91.224 [Kr] 5s2 4d2 1852 4377 6.510

Palladium Pd 106.420 [Kr] 4d10 1552 2927 12.020

4d
Silver Ag 107.868 [Kr] 5s1 4d10 962 2212 10.500

Cadmium Cd 112.411 [Kr] 5s2 4d10 321 765 8.650

Platinium Pt 195.078 [Xe] 4f14 5d9 6s1 1772 3827 21.450

5d Gold Au 196.967 [Xe] 4f14 5d10 6s1 1064 2807 19.320

Mercury Hg 200.590 [Xe] 4f14 5d10 6s2 -39 357 13.550

Methodology
 Develop the analytical form of bare ion local pseudopotential which
represents the interactions of electrons with ions.

 Use Hartree screening effect to incorporate the coulomb interactions

of an electron with the other conduction electrons.

 Choose local field correction function to introduce exchange and

correlation effects among the conduction electrons.

 Obtain the form factor of the proposed model potential.

 Choose a method to determine the potential parameter on more

physical ground.
 Check the limiting value of the form factor which is required for a

local pseudopotential

 Apply this form factor to investigate the various physical properties of

some transition liquid metals viz; Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu,

Zn, Zr, Pd, Ag, Cd, Pt, Au and Hg

 Different reference systems will be used to compute the structural

properties
 Using that structural data, calculate the various physical properties
like internal energy, entropy, Helmholtz free energy, electrical
resistivity, thermoelectric power, self diffusion coefficient, viscosity
coefficient, isothermal compressibility, electron dispersion and
phonon dispersion etc.

 Compare the present results with available experimental as well as

others theoretical data
Significance of the study
 The properties of Liquid metals make them highly beneficial for
numerous applications in the human civilization.

 Liquid metals are used as a Defense Goods

 Industrial coating

 Electronic casings

 Medical tools

 Sports equipments

 Jewelry and Decoration etc.

 The elements in the d block of the periodic table are known as
transition metals.

 Many interesting properties of the transition liquid metals as a group

are due to the results of their partly filled d subshell.

 In general their properties are dependent on the electronic

configuration of the electrons in the outer shell and in the penultimate
outer shell.

 The transition metals have different oxidation states which makes

them useful as catalysts.
 Ions in higher oxidation states tend to make them good oxidizing
agents whereas elements in low oxidation states become reducing
agents.

 They form coloured compounds, complex ion and also form alloys
with themselves and with other elements.

 The presence of the unpaired and paired electrons in the d sub orbital
become them paramagnetism and diamagnetism respectively.
 In their various supporting roles, the future of the transition liquid
metals looks bright indeed to the community of physics, chemistry,
materials science, engineering, metallurgy and industry.

 The investigators also emphasize that the work will be beneficial to

other experimentalist as well as theoreticians working in same area.

 So application of our own model potential in the proposed study will

definitely add new contribution to understand the various physical
properties of metals in liquid state.
National and International
Status
 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 Rajasthan, Jaipur
• Barkatulla University, Bhopal
• Berhampur University, Berhampur
• Bhagalpur University, Bhagalpur
• M. S. University, Baroda
• S. P. University, Vallabh Vidyanagar
• Gujarat University, Ahmedabad
• University of Pune, Pune
• Indian Institute of Science, Bangalore
• Bhavnagar University, Bhavnagar
• 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
• Institute of Metallurgy Ural’s Division of Russian Academy of
Science, Russia University de Metz, Metz Cedex 3, France
 Liquidmetal®
Technologies, a publicly
traded company, is a leading
force in the research,
development and
commercialization of liquid
metals. California Institute of Technology
Pasadena, California
Future Scope
 We can Extend our work to otherliquid metal.

 We can also work on Binary and Ternary liquid metal alloy.

 We can attempt to make generalized pseudopotential which

gives all the properties of liquid metal.

 We can use DFT, LTF, Monte Carlo Methods, Molecular

Dynamics.
 Financial Assistance

 To carry out this we need computer with fully loaded

software and some stationary.

 To represent our research work need to attend some

conferences.
List of Journals
 Pramana – Journal of Physics (India)
 Bulletin of Material Science (India)
 Indian Journal of Pure & Applied Physics (India)
 Indian Journal of Physics (India)
 Physical Review A (USA) (APS)
 Physical Review B (USA) (APS)
 Reviews of Modern Physics (USA) (APS)
 Physical Review Letters (USA) (APS)
 Physical Review (USA) (APS)
 Journal of Chemical Physics (USA) (APS)
 Journal of Physics C (USA) (IOP)
 Journal of Physics F (USA) (IOP)
 Communications in Theoretical Physics (IOP)
 Physica Scripta (Europe) (IOP)
 EPL (Europhysics Letters)
 Physics & Chemistry of Liquids (LONDON) (Taylor
& Francis Group )
 Molecular Physics (LONDON) (Taylor & Francis
Group )
 Chinese Journal of Physics (China)
 Chinese Physics B (China)
 Chinese Physics Letters (China)
 Physica B (Netherlands) (Elsevier)
 Condensed Matter Physics (Ukraine)
 List of Conferences
 DAE (BARC)
 National Conference on Condensed Matter and
Material Physics (CMMP)
 National Conference on Thermo- Physical properties
Materials Research Society
 International Conference on Different Disordered-
systems INDIAS
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