Functional material simulations refer to the use of computer modeling and simulation techniques to study the properties and behaviors of functional materials. These materials are substances that have specific functions or properties that make them useful in various applications, such as electronics, energy storage, and structural materials.

Functional material simulations allow researchers and engineers to predict and understand the behavior of these materials under various conditions, such as temperature, pressure, and applied fields. This can help in the design and optimization of materials for specific applications, as well as in the development of new materials with improved properties.

There are several different techniques that can be used in functional material simulations, including density functional theory (DFT), molecular dynamics (MD), and Monte Carlo methods. These techniques can be used to simulate a wide range of materials, including metals, semiconductors, insulators, and polymers.

Overall, functional material simulations are an important tool in designing and developing functional materials, helping researchers and engineers to predict and understand the behavior of these materials and optimize their properties for specific applications.

Module 1 (6 months)

Modeling Thermoelectric Materials

Topics and Software

-Introduction to various crystal structure databases for materials   – Structure buildup using VESTA and XCrysden tools – Studying optimization methodologies for structure minimization -Prediction of Electronic Properties for a chosen material -Confirming its stability using Phonon Calculations -Prediction of Electronic Transport Properties using electronic Boltzmann Transport Equations -Prediction of Phonon Transport properties using phononic Boltzmann Transport Equations -Quantification of Material Thermoelectric Efficiency -Analysis of the results -Report writing     Tools Used: Quantum Espresso, Boltztrap1/2, ShengBTE Visualization Tools: VESTA, XCrysden tools Data Plotting: Gnuplot, Xmgrace

 

Module 2 (6 months)

Modeling Materials for Catalytic Applications

Topics and Software

– Introduction to various crystal structure databases for materials   – Structure buildup using VESTA and XCrysden tools – Modeling of specific surface of the Bulk Material – Studying optimization methodologies for structure minimization – Prediction of Electronic Properties for a chosen material – Confirming its stability using Phonon Calculations – Screening of various reaction pathways on material surface -Analysis of the results -Report writing     Tools Used: Quantum Espresso, Siesta Visualization Tools: VESTA, XCrysden tools Data Plotting: Gnuplot, Xmgrace