| Computational Methods For Materials
Using C- Proogramming Introduction: Algorithms, Flow charts, Problem solving methods, Need for computer language, C-character set, Identifiers and keyword, Data types, Declarations, Expressions, statements and symbolic constants, Input-output statements, Preprocessor commands, Preparing and running a complete C-programme. Operators and Expressions: Arithmetic, Unary, Logical, Bit-wise, Assignment and conditional operators, Library functions. Control Statements: While, Do-while, For statements, Nested loops. If else, Switch, Break, continue and goto statements, Comma operator. Functions: Defining and accessing: Passing arguments function prototypes, Recursion, Use of library functions, Storage classes: Automatic, External and Static variables. Arrays and Strings: Defining and processing, Passing to a function, Multi dimensional arrays, Operations on strings. Introduction of Modeling: Concept of model, Modeling in materials science, Simulation vs. modeling, Numerical solution of differential equations. Monte Carlo Methods: Introduction, Metropolis Monte Carlo algorithm, Ising model, Resident time algorithm, Diffusion. Molecular Dynamics: Introduction, Interatomic potentials, Equations of motion, Integration, Correlation functions, and their examples. Phase-field Models: Introduction, Allen-Cahn model, Energy functional, Numerical solution methods, examples. Laboratory Work: Programs related to computational methods along with basic programs will be carried out in C language. Recommended Books:
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