Computational Methods For Materials
Using C Proogramming Introduction: Algorithms, Flow charts, Problem solving methods, Need for computer language, Ccharacter set, Identifiers and keyword, Data types, Declarations, Expressions, statements and symbolic constants, Inputoutput statements, Preprocessor commands, Preparing and running a complete Cprogramme. Operators and Expressions: Arithmetic, Unary, Logical, Bitwise, Assignment and conditional operators, Library functions. Control Statements: While, Dowhile, 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. Phasefield Models: Introduction, AllenCahn 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:
