M.Tech. SEMESTER II-

1521 COMPUTATIONAL MATERIALS SCIENCE

Unit–1: Introduction and Basic concepts, Theoretical Background, Basic equations for interacting electrons and nuclei, Coulomb interaction in condensed matter, Independent electron approximations, Exchange and correlation, Periodic solids and electron bands, Structures of crystals: lattice + basis, The reciprocal lattice and Brillouin zone, Excitations and the Bloch theorem.

Unit-2: Time reversal and inversion symmetries, Integration over the Brillouin zone and special points Density of states Uniform electron gas and simple metals. Non-interacting and Hartree-Fock approximation, The correlation hole and energy. Density functional theory: foundations, Thomas-Fermi-Dirac approximations: example of a functional. The Hohenberg-Kohn theorems, constrained search formulation of density functional theory, Extensions of Hohenberg-Kohn theorems, The Kohn-Sham ansatz. Replacing one problem with another: The Kohn-Sham variational equations Exc, Vxc and the exchange correlation hole meaning of the eigenvalue. Intricacies of exact Kohn-Sham theory.

Unit-3: Functionals for exchange and correlation, The local spin density approximation (LSDA), Generalized-gradient approximation (GGAs), LDA and GGA expressions for the potential Vxc(r), Non-collinear spin density, Non-local density formulations: ADA and WDA, Orbital dependent functionals I: SIC and LDA+U. Orbital dependent functional II: OEP and EXX, Hybrid functionals, Tests of functionals Solving Kohn-Sham equations – Self-consistent coupled Kohn.Sham equations – Total energy functionals, Achieving self-consistency– Numerical mixing schemes, Force and stress.

Unit-4: Determination of electronic structure – Atomic sphere approximation in solids, Plane waves and grids: basics – The independent particle Schrodinger equation in a plane wave basis. The Bloch theorem and electron bands – Nearly free-electron-approximation – Form factors and structure factors. Plane-wave method – ‘Ab initio’ pseudopotential method – Projector augmented waves (PAWs) – Simple crystals: structures, bands, – Supercells: surfaces, interfaces, phonons, defects – Clusters and molecules. Localized orbitals: tight-binding – Tight-binding bands: illustrative examples – Square lattice and CuO2 planes – Examples of bands: semiconductors and transition metals – Electronic states of nanotubes. Localized orbitals: full calculations – Solution of Kohn-Sham equations in localized bases. Analytic basis functions: gassians – Gassian methods: ground state and excitation energies – Numerical orbitals – Localized orbitals: total energy, force, and stress – Applications of numerical local orbitals Green’s function and recursion methods – Mixed basis.

Unit-5: Augmented plane waves (APW’s) and ‘muffin-tins’ – Solving APW equations: examples Muffin-tin orbitals (MTOs). Linearized augmented plane waves (LAPWs) – Applications of the LAPW method – Linear muffin-tin orbital (LMTO) method – Applications of the LMTO method – Full potential in augmented methods – Molecular dynamics (MD): forces from the electrons – Lattice dynamics from electronic structure theory – Phonons and density response functions – Periodic perturbations and phonon dispersion curves – Dielectric response functions, effective charges – Electron-phonon interactions and superconductivity.

REFERENCES:

1. H.Skriver, The LMTO Methods, Springer (1984).
2. Electronic Structure Basic Theory and Practical Methods Richard M. Martin, Cambridge University Press (2004).
3. Modeling Materials Continuum, Atomistic and Multiscale Techniques ELLAD B. TADMOR, Cambridge University Press (2012).
4. Atomic and Electronic Structure of Solids, Efthimios Kaxiras, Cambridge University Press (2003).
5. Computational Chemistry of Solid State Materials, Richard Dronskowski, WILEYVCH (2005).
6. Mizutani U. Introduction to the Electron Theory of Metals (CUP,2001).
7. Roessler U. Solid State Theory.. An Introduction (2ed., Springer, 2009)

1522 METALS, CERAMICS AND COMPOSITE MATERIALS

Unit-1: Atomic structure and bonding, crystal structures lattices, indices etc with examples of atomic structures and bonding types, order and disorder, diffusion mechanisms, deformation mechanisms, classes of metals, point defects, line defects, surface and volume defects, strengthening mechanisms, simple alloys and intermetallics.

Unit-2: ceramic crystal structures, Atomic defects including intrinsic and extrinsic point defects, Electrical properties including ferroelectrics, thermistors, electrical conductors, dielectrics, Magnetic properties including ferromagnetic and ferromagnetic materials.

Unit-3: Dielectrics, ferroelectrics and magnetoceramics, Magnetism; Dia-, Para, Ferro-, Antiferro-, Ferri-magnetism, Magnetic properties; Gaint magnetoresistance, Tunneling magnetoresistance, Colossal magnetoresistance, Superparamagnetism High Tc materials: YBCO and Bi-systems (Brief idea), Superconducting nano-materials & their properties and applications.

Unit-4: Solid state sintering, densification and coarsening processes, grain boundary mobility, porosity evolution (stability/entrapment). Thermal properties including thermal expansion, creep, and thermal stresses. Mechanical properties including strength, toughness, and microstructural design.

Unit-5: Composite Interfaces, Bonding Mechanisms, other Interfacial properties, Polymer Matrix Composites, Metal Matrix Composites, Ceramic Matrix Composites, Composite Strengths; Fibers as reinforcements.

REFERENCES:

1. Introduction to Materials Science and Engineering, William J Callister, John Wiley & Sons, Inc.
2. K. Vijayamohanan Pillai and Meera Parthasarathi Functional Materials: A Chemist’s Perspective by, Orient Blackswan (21 November 2013)
3. Physical Metallurgy Principles Reed-Hill – R. E., and R. Abbaschian, 3rd ed. Boston: PWS-Kent, 1992.
4. Structure and Properties of Engineering Alloys – Smith, W. F., McGrawHill, 1981.
5. Introduction to Ceramics W.D. Kingery, H.K. Bowen, D.R. Ulhmann.
6. Treatise on Inorganic Chemistry, Vol. II: Subgroups of the periodic table and general topics, Preparation of Metals – H. Remy, Elsevier, 1956.
7. Synthesis of Advanced Ceramic Materials David Segal.
8. Fundamentals of Polymer Science: An Introductory Text – P. Painter and M. Coleman, Technomic, 1997
9. Composite Materials: Engineering and Science – F. L. Matthews and R. D. Rawlings, Chapman & Hall 1994
10. Ceramic Processing and Sintering – M.N. Rahman, Marcel Dekker, Inc.
11. Handbook of Advanced Ceramics Vol.II, Processing and Their Applications – Shigeyuki Somiya, Elsevier Acadmic press.
12. Mechanical properties of ceramics Watchman, J. B., John Wiley New York, 1996
13. Advanced Composite Manufacturing – Gutowski, Wiley.
14. Physics of Magnetism – S. Chikazumi and S.H. Charap.
15. Magnetostriction and Magnetomechanical Effects – E.W. Lee.
16. Richerson D. W., ‘Modern Ceramic Engineering – Properties Processing and Use in Design, 3rd Edition, CRC Press, 2006
17. Chiang Y.M., Birnie D. P., Kingery W.D., Physical Ceramics: Principles for Ceramic Science and Engineering, John Wiley, 1997
18. Norton F. H., ‘ Elements of Ceramics’ 2nd Edition, Addison Wesley, 1974

1523 POLYMER AND BIOMATERIALS

Unit-1: Historical developments in polymeric materials, Basic concepts & definitions: monomer & functionality, oligomer, polymer, repeating unites,
degree of polymerization, molecular weight & molecular weight distribution.

Unit-2: Natural Polymers: Chemical & Physical structure, properties, source, important chemical modifications, applications of polymers such as cellulose, lignin, starch, rosin, shellac, latexes, vegetable oils and gums, proteins etc. Molecular weight and its distribution determination (Mn to Mz & MWD), carothers equation, states of polymers, transition temperatures such as Tg, Tc, Tm, solubility parameter, solution properties, temperature, good/ bad solvent.

Unit-3: Raw material for synthetic polymers: Manufacturing of various fractions of crude petroleum important for polymer industry for (a) Raw Materials such as ethylene, propylene, butadiene, vinyl chloride, vinylidene dichloride, styrene, acrylic monomers like acrylic acid, acrylonitrile, methacrylic acid, methacrylates, acrylamide etc, (b) solvents such as alcohols, toluene, xylene, acetone, ketones, terpenes, chloromethanes etc. Evaluation of raw materials and reactants for synthesis & manufacturing of polymers. (c) Polyacids such as phthalic acid, terephthalic acid, isomers and anhydrides etc. (d) phenols, polyols and their modifications, (e) Isocyanates, (f) Amino Compounds, (g) Other petroleum based material.

Unit-4: Introduction to biomaterials for biomedical applications, Chemical structure and property of biomaterials, Degradation of biomaterials, Polymeric biomaterials: Introduction, preparation, hydrogel biomaterials, Bioconjugation techniques, Biomaterials for drug delivery application (small molecules, gene and protein).

Unit-5: Biocompatibility, Biomaterials implantation, Evaluation of biomaterials, Nanobiomaterials, Biomaterials for imaging and diagnosis, Cell-Biomaterials interaction, Biomaterial and tissue engineering.

REFERENCES:

1. Billmeyer F, ‘Textbook of Polymer Science’, Wiley Interscience, 1994
2. Principles of Polymer Science, Bahadur and Sastry, Narosa Publishing House 2002.
3. Polymer Science , Gowarikar, Johan wiley and Sons 1986.
4. Encyclopedia of Polymer Science and Technology, Johan Wiley and Sons, Inc 1965.
5. Encyclopedia of Polymer Science and Engineering, Johan Wiley and Sons, Inc 1988.
6. Polymer Chemistry, Malcolm P. Stevens, Oxford University Press, Inc, 1990.
7. Text book of polymer Science, Billmeyer, John Wiley ans Sons 1984.
8. Principles of Polymer Systems, Rodriguez, Hemisphere Publishing Corpn, 1982.
9. Introduction to Polymer Science and Technology, H. S. Kaufman and J. J. Falcetta, Wiley – Interscience Publication, 1977
10. Polymer Science and Technology of Plastics and Rubbers, P. Ghosh, Tata McGraw-Hill Publishing Company 1990.
11. Textbook of Polymer Science, P. Nayak and S. Lenka, Kalyani Publishers, 1986.
12. Fundamentals of Polymer Science an introductory text, P. Painter and M. Colman, Technomic publishing Co Inc,1994.
13. Textbook of Polymer Science and Engg Anilkumar and Gupta, tata McGraw-Hill Publishing Co, Ltd., 1978.
14. Polymer Science and Technology by J. R. Fried, Prentice-Hall, Inc 1995.
15. Polymer chemistry, Seymour and Carraher, Marcel Dekker, 2003.
16. Fundamentals of Polymer Processing, S. Middleman, Houghton Mifflin Compony, 1997.
17. Materials Science & Engineering, WD Callister, (Wiley: New York).
18. Biomaterials: An Introduction, J B Park & RS Lakes, (Plenum Press: New York).
19. Principles of Polymer Engineering, McCrum NG, Buckley CP, Bucknall CB Oxford University Press.
20. Plastics Materials, Brydson JA Butterworth, London.

1524 PHYSCICAL METALLURGY

Unit-1: Concept of stress and strain in three dimensions and generalized Hooke’s law; Young’s modulus; Tension test of mild steel and other materials: true and apparent stress, ultimate strength, yield stress and permissible stress; Stresses in prismatic & non prismatic members and in composite members; Thermalstresses; Shear stress, Shear strain, Modulus of rigidity, Complementary shear stress; Poisson’s ratio, Volumetric strain, Bulk modulus, relation between elastic constants; Stresses in composite members, Compatibility condition.

Unit-2: Compound Stress: Two dimensional stress system: stress resultant, principal planes and principal stresses, state of pure shear maximum shear stress, Mohr’s circle & its application. Moment of Inertia: Polar and product moment of inertia, Principal axes and principal moment of inertia.

Unit-3: Columns: Short and long columns, slenderness ratio, crushing and buckling of column, short column subjected to axial and eccentric loads; Euler’s theory and its limitation, concept of effective length of columns; Rankine & Secant formulae, Membrane Analysis: Stress and strain in thin cylindrical & spherical shells under internal pressures.

Unit-4: Bending of Beams: Types of supports, support reactions, determinate and indeterminate structures, static stability of plane structures Bending moment, Shear force and Axial thrust diagrams for statically determinate beams subjected to various types of loads and moments, Point of Contra-flexure, relation between load, SF and BM

Unit-5: Theory of simple bending: Distribution of bending and shear stresses for simple and composite sections Nanoindentation principles- elastic and plastic deformation -mechanical properties of materials in small dimensions- models for interpretation of nanoindentation load-displacement curves-Nanoindentation data analysis methods-Hardness testing of thin films and coatings- MD simulation of nanoindentation.

REFERENCES:

1. Mechanics of Structures Vol. I & II by S.B Junarkar, Charotar Publishing House,
2. Strength of Materials & Mechanics of Structures: Vol. I, II by Dr. B.C. Punmia Laxmi Publications (p) Ltd.
3. Strength of Material by Singer and Pytel, Harper Collins Publishers.
4. Elements of Strength of Materials by Timoshenko & Young, Mc Graw Hill Book Co.
5. Mechanics of Structures by Timoshenko & Gere, CBS Publishers and Distributers.
6. R. M. Rose, L.A.Shepard and J.Wulff, “The Structure and Properties of Materials”, Wiley Eastern Ltd,
7. B.W.Mott, “Micro-Indentation Hardness Testing”, Butterworths, London, 1956.
8. Raghavan, V.,, Phase transformations, Prentice Hall
9. Smallman, R.E., Modern physical metallurgy
10. Reed Hill, R.E., Principles of physical metallurgy, Affiliated East West Press.

1525 ADVANCED CHARACTERIZATION TECHNIQUES

Unit-1: X-ray diffraction. Diffraction under non-ideal conditions. Atomic scattering and Geometrical structure factors. Factors influencing the intensities of diffracted beams. Powder X-ray diffractometer. Applications of XRD in ceramic materials.

Unit-2: Study of the morphology, aggregation, size and microstructure of ceramic materials using. Optical microscope, quantitative phase analysis. Principle of electron microscopy. Construction and operation of Transmission Electron Microscope and Scanning Electron Microscope. Electron diffraction by crystalline solids; selected area diffraction.

Unit-3: Atomic Force Microscope. Mechanism of image formation in SEM and its processing. Electron microprobe analysis (EDAX and WDS). Preparation of samples for electron microscopic studies. ESCA and PES.

Unit-4: Spectrophotometric analysis of materials: Basic laws of spectrophotometry and its application in micro analysis in UV/ Visible range,
effect of reflectance factor on optical analysis, construction and working principle of spectrophotometer, importance of additive absorbances in multiple analysis of materials. Infrared spectrophotometry: General aspects of IR spectroscopy and its application in structural analysis of systems, sources of IR radiations, Optical systems and operation of FTIR spectrophotometers. Samples preparation, IR analysis and structural co-relations.

Unit-5: Fluorescence and Phosphorescence spectroscopy: Basic principle, geometrical optics, construction, working principle and use of fluorescence spectrometers in materials analysis. XRF and on-line analysis of ceramic materials. Electron Spin Resonance spectroscopy in ceramic systems. DTA, TGA and DSC with suitable examples of glass and ceramic materials.

REFERENCES:

1. Sam Zhang, Lin Li and Ashok Kumar, Materials Characterization Techniques, CRC Press, (2008)
2. Yang Leng, Materials Characterization: Introduction to Microscopic and Spectroscopic Methods, Wiley & Sons (2008)
3. Elton N. Kaufmann, Characterization of Materials, Vol.1, Wiley & Sons (2003)
4. R.A. Laudise, Growth of Single Crystals, Prentice Hall, (1973)
5. G. Dhanaraj, K. Byrappa, V. Prasad and M. Dudley (Eds.), Springer Handbook of Crystal Growth, Springer-Verlag (2010)
6. Peter E.J. Flewitt and R.K. Wild, Physical Methods of Materials Characterization, 2nd Edition, Taylor & Francis (2003)
7. Willard, Merritt, Dean, Settle, Instrumental Methods of Analysis, CBS publishers & Distributors, Delhi, Sixth Edition, 1986.
8. Colin N. Banwell and Elaine M. McCash, Molecular Spectroscopy, Mcgraw-Hill College; 4 Sub edition (June 1, 1994), ISBN-10: 0077079760.