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Workshop On Atomistic Simulation of Materials at IIT Delhi [Dec 23-27]: Registrations Open!


Materials science involves disparate length and time scales spanning Angstroms to meters and femtoseconds to years depending on the problem of interest. The instructor proposes an intensive twenty-hour course on computational materials science involving lectures and hands-on tutorials in atomistic simulations incorporating semi-empirical potentials. Computers will be needed for tutorials only and will be provided by the host institution (IIT-Delhi) with computational software pre-installed.

The instructor’s focus will be on the atomistic simulations of point, line, and planar defects, and the study of elastic and plastic deformation properties in metallic materials. Knowledge of crystallographic structure and properties is a pre-requisite.

The workhorse techniques of molecular statics (MS) and molecular dynamics (MD) will be covered in sufficient detail. Applications of these techniques to classical problems in materials science, e.g., mechanical deformation, dislocation motion, and interactions, nucleation, and growth, melting and solidification, point defect behavior, etc., will be presented.

On completion of the course, all participants will have an appreciation of the atomistic simulations of defects in metallic materials through the lectures and the daily two-hour tutorials. The course will give participants a basic understanding of atomistic simulations to be able to read and understand research literature in this fast-emerging field.

  1. Review of Defects in Metallic Materials and Introduction to Concepts and Methods Used in Atomistic Simulations
  2. Introduction to pair potentials and their limitations, and make a case for the creation of many-body potentials, especially the Embedded-Atom Method (EAM) potential.
  3. Modeling elastic properties of metals
  4. Modeling energetics of point, surface, and interfacial defects in metals
  5. Study deformation of perfect FCC Cu and Cu with an edge dislocation. Both tensile and shear strain conditions will be contrasted. This will also include simulating the mechanical properties of copper bicrystals.
Who can Attend?

You are an engineer or scientist working in the area of materials science and engineering. You are expected to have an undergraduate degree in metallurgical engineering, materials science, and engineering, mechanical engineering or chemical engineering


To register online, click here.


Phone Number: 011-26591782

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