Computer-Aided prediction of material properties helps in predicting the behavior of a material in different applications. This is quick calculation method which helps the experimentalist to save time and make experiments more economical. With the significant rise in the availability of information on molecules, one can also design new types of materials for a specific use. This course helps the learner to gain knowledge on the computational method.
The objectives of this subject are:
- Students will learn to use Biovia.
- Students will be introduced to computational research.
- Students can work with several methods of computational calculations.
Dipankar Bhattacharya, Professor, CUTM Odisha.
Elementary idea about Crystal structure, semiconductor, composite, polymer, Adsorption, Sorption, DFT, Importance of studying material properties.
Introducing to Biovia Material studio, creating and saving a project, running a job and saving all results.
Using the crystal builder
- Develop the structure of a conductor/semiconductor/polymer/composite.
- Build a nano structure.
- Build a supercell.
Module 4: Introducing Build menu
Building few crystal structures using various parameters
- Effect of symmetry on creating different supercells
- Build vacuum slab of several thickness
Module 5:Introducing CASTEP menu, lattice structure, lattice constant
Predicting lattice parameter of AlAs using CASTEP
Module 6: Introducing Cantera menu
Print the critical state properties for the fluids for which Cantera has built-in liquid/vapor equations of state.
Module 7:Adsorption of CO onto a Pd (110) surface
Purpose: Introduces the use of CASTEP for calculating the adsorption energy of a gas onto a metal surface.
Modules: Materials Visualizer, CASTEP
Introducing Sorption menu.
H2 sorption in a boron-nitride nanotube. Or any other example of Sorption
Module 9:Introducing DFTB+ menu
Simulation experiment using DFTB+
Module 10:Introducing DMOL3 menu, band structure, band gap
Computing band structure of Si and Ge using DMOL3
Assignment (Any one):
- Investigate properties of a hydrogen saturated carbon zigzag nanoribbon.
- Investigate some of the basic properties of a semiconductor.
- Calculate surface density of GaN.
- Calculate Thermodynamic properties of any material.
Studying polymer – compatibility of two polymers
Module 12: Introducing Synthia menu, polymer and its properties and uses
Predicting properties (thermodynamic, optical and mechanical) of a polymer using synthia