Study of Mechanical and Electronic Properties rare earth intermetallics (SmX, X=Cu, Zn, Ag, Cd)

SYNOPSIS By Satish Chand For the Degree of Doctor of Philosophy In Physics Submitted to

MEWAR UNIVERSITY GANGRAR, CHITTORGARH (RAJASTHAN) Under the Supervision of

Co-Guide Dr. Rishi Pal Singh
Assistant Professor, Dept. of Physics SSV PG College, Hapur

Guide Dr. Anil Govindan

Associate Professor, Dept. of Physics MMH College Ghaziabad

1. INTRODUCTION During past 2-3 decades, theoretical methods, starting from first principles [1], have become an effective method for the calculation of structural, elastic, mechanical, electronic, magnetic and optical properties of the materials. Such methods are completely unbiased by external inputs, and have been found to predict satisfactory values of the properties which have been sustained or confirmed experimentally. The Density Functional Theory (DFT) [2-5] is one such theoretical approach which provides an appropriate mathematical framework for self consistently determining the ground state properties of the whole system. DFT allows us to determine structural, elastic, mechanical, electronic, magnetic, thermodynamic and optical properties of the macroscopic materials with sufficient accuracy. Modern computational methods reveal deep mutual interaction between the microscopic and macroscopic characteristics of the materials. Using modern methods, based on density functional theory (DFT), it is possible to investigate various parameters of the ideal crystal structure and many other useful characteristics of the materials.

Recently, much progress has been achieved in many metallic / intermetallic / semiconducting (binary compounds as well as alloys) [6-9] materials for device applications and their properties have been experimentally and theoretically studied based on fundamental quantum mechanical description. The efficient computational methods and availability of modern computers of large capabilities have enabled scientists/researchers to calculate many structural, elastic, mechanical, electronic, thermodynamic and optical properties of realistically complex compounds, starting from some basic parameters such as atomic number, bond length, bond angle and crystal structure (for crystalline solids) etc. 2. LITERATURE SURVEY Rare earth intermetallic compounds [10-13] are a class of materials that are often characterized by high melting point, high specific strength, ductility, attractive high temperature mechanical properties, as well as good electrical and magnetic properties, which make them promising high temperature structural materials for automobile, aviation, and aerospace applications [1214]. The high ductility and fracture toughness of intermetallics have made them useful for developing commercial aircraft turbines [15-18]. Some of the properties of intermetallics, say ductility can be modified by making them off- stoichiometric or by doping with a suitable third element [13]. The study

of the rare earth intermetallic compounds represents an important part of the more general problem of the metallic phases, particularly rare earths have peculiar electronic configuration (e.g. electron occupancy in f-shell results valence states etc). As one moves along rare-earth groups in the periodic table, the atomic dimensions and electro-negativities change regularly. Therefore, combining these rare-earth element with transition metals (M: like Cu, Zn, Ag, Cd), interesting results are obtained. The rare earth intermetallics studied in the present proposed work are SmX, (where, X=Cu, Zn, Ag, Cd).

Figure 1.2 Cubic unit cell of (CsCl) type of SmX (R=Sm, X=Cu, Zn, Ag, Cd)

The intermetallics SmX (X=Cu, Zn, Ag, Cd) are known to have CsCl type structure (bcc) which is often referred to as B2 type structure [9-16]. In B2 type cubic crystals, the more electronegative atoms are located at the corners of the unit cell, while the more electropositive atoms are located in the center of the unit cell. The typical crystal unit cell for SmX (R=Sm, X=Cu, Zn, Ag, Cd) is shown in above figure. From the figure, we can see that Cu (or Zn, Ag, Cd) sits at the centre of the cubic unit cell while the rare earth atoms are at the corners. The rare earth binary intermetallics SmX (X=Cu, Zn, Ag, Cd) have space group Pm3m [12-16]. Gschneidner et al., 2003 [13] presented an extensive study on rare earth intermetallics materials which was followed by many more studies [19, 20]. Gschneidner et al., 2003 [13] prepared a number of rare earth intermetallics. The rare earth intermetallics were found to exhibit room temperature ductility. X-ray diffraction, optical metallographic and electron microscopy experiments confirmed the specimens were single-phase with the fully ordered B2 structure [12-23].

OBJECTIVES AND SCOPE Rare earth intermetallics have technological importance in automobile, aviation, and aerospace applications. To best of my knowledge, a lot of properties (magnetic properties, spin properties, Elastic and electronic properties) of some other rare earth intermetallics viz. TbCu, TbZn, [24] GdCu, GdZn [25] have been studies but no mechanical and electronic study of SmX (X=Cu, Zn, Ag, Cd) have been made. Thus, still there is need for a systematic theoretical study of mechanical and electronic properties of these materials for future aspects of applications. Thus, this proposed work is an attempt in that direction. The studies will be carried out to analyze the following properties (a) Mechanical properties: Mechanical properties will be studied in terms of elastic constants (Cij), Bulk modulus (B), Youngs modulus (Y), Shear modulus (G) and Poissons ratio (v). (b) Electronic Properties: Electronic properties will be studied in terms of charge density distribution, density of states (DOS) and band structure.

3. METHODOLOGY Mechanical and electronic properties have been very successful in the study of the physical properties of materials for decades. They give the correct prediction of the physical behaviors of the materials, as well as provide an understanding of the microscopic origin of their properties, which are very helpful for design of the new materials. Thus, in the present research proposal, we will study the Mechanical properties, as well as their electronic contribution behavior at ambient temperature and pressure of Cu, Zn, Ag and Cd based rare earth intermetallics. The study of mechanical and electronic properties of SmX (X=Cu, Zn, Ag, Cd) rare earth intermetallics will be carried out using Density Functional Theory (DFT) within Linearized Full Potential Augmented Plane Wave plus Local orbitals (FP-LAPW + lo) method implemented in WIEN2k package. WIEN2k is an original software package based on UNIX operating system. This software is capable to study the structural, elastic, electronic, optical, thermodynamic, spectroscopic properties of different type of crystalline materials with high accuracy. Thus, in present proposed work the study on elastic, electronic and acoustical properties of crystalline solids will be made using WIEN2k package.

In the first six months of period, some more literature work will be surveyed. During next six month the work function of WIEN2k will be learned. In next one year the proposed work will be carried out and send for publication. In third year the research work will be summarized and thesis will be submitted to University.

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