Scribd
Upload
4 views

Why Computational Material Science

Uploaded by

predatorace9
Copyright
© © All Rights Reserved
Available Formats
Download as PDF, TXT or read online on Scribd
4 views

Why Computational Material Science

Uploaded by

predatorace9
Copyright
© © All Rights Reserved
Available Formats
Download as PDF, TXT or read online on Scribd
You are on page 1/ 40

Computational Material

Science
MM1702
Computational Modelling & Simulation
• Understanding Materials’ Properties
• Behaviour of Materials at Various Scales
• Bridging the Gap between Theoretical and Experimental
Observations
Computational modelling and simulation are essential tools in
materials science. They enable the exploration and understanding
of materials' properties and behaviors at various scales. These
techniques bridge the gap between theoretical predictions and
experimental observations.
Why
• Advancing Knowledge of Material Science

• Predict/understand, and design


• Materials

• Precision & Efficiency

• Evolve and Expectation


Concepts
• Computational Modelling - Computational modelling involves
the use of mathematical models and algorithms to simulate the
physical properties and behaviours of materials.
• To predict material behaviour under different conditions, optimize
material properties, and design new materials.
• Simulation - Simulation is the process of using a computational
model to study the behaviour of a system over time.
• To understand how materials respond to various stimuli, such as
stress, temperature, and chemical environments.
What computational methods we use depend on what our questions are and the limitations of the
methods
We start by identifying the “entities” in the model.
Simulations
Types of Modelling and Simulation Techniques
1. Quantum Mechanics (QM):
Ab Initio Methods include Density Functional Theory (DFT) and Hartree-Fock (HF) methods, which solve the Schrödinger
equation for electrons in a material. It is used to study electronic structure, chemical bonding, and properties of materials at
the atomic level.

2. Molecular Dynamics (MD):


It simulates the physical movements of atoms and molecules based on Newtonian mechanics and is useful for studying
thermodynamic and mechanical properties, phase transitions, and diffusion processes.

3. Monte Carlo (MC) Simulations:


It uses statistical sampling techniques to model the behaviour of systems with many interacting particles. It is often used in
studying phase transitions, magnetic properties, and statistical mechanics problems.

4. Continuum Models:
Finite Element Method (FEM) divides the material into small elements to solve complex physical problems involving stress,
strain, and thermal properties. It is widely used in structural analysis, heat transfer, and fluid dynamics.

5. Multiscale Modelling:
It integrates different simulation techniques to cover multiple length and time scales, from quantum to macroscopic levels. It
is important to understand phenomena that span different scales, such as crack propagation, corrosion, and material
degradation.
In Brief
1. Quantum Mechanics (QM) - Ab Initio Methods: DFT, HF

2. Molecular Dynamics (MD) - Simulates physical movements of


atoms/molecules.

3. Monte Carlo (MC) Simulations - Uses statistical sampling


techniques.

4. Continuum Models - Finite Element Method (FEM)

5. Multiscale Modelling- Integrates different simulation techniques.


Tools and Software

1.Quantum ESPRESSO: An integrated suite of computer codes for electronic-structure calculations

and materials modelling at the nanoscale.

2.LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator): A classical molecular

dynamics code.

3.COMSOL Multiphysics: A simulation software for various physics and engineering applications,

including materials science.

4.ANSYS: A powerful tool for finite element analysis and simulation.


Applications in Materials Science
1.Design and Discovery:
1. Predicting the properties of new materials before synthesis.
2. Screening and optimizing materials for specific applications, such as batteries,
superconductors, and catalysts.

2.Material Behaviour:
1. Studying deformation, fracture, and failure mechanisms.
2. Investigating thermal, electrical, and magnetic properties.

3.Process Optimization:
1. Simulating manufacturing processes like casting, welding, and additive manufacturing
(3D printing).
2. Optimizing processing parameters to enhance material properties and performance.
Challenges and Future Directions
1.Computational Power: The requirement for advanced computer power to manage
intricate simulations.

2. Ensuring the trustworthiness of models and simulations by conducting


experimental validation to verify their accuracy.

3.Data science integration involves using machine learning and data analytics to
improve modelling capabilities and expedite the discovery of novel materials.

4.Sustainability: Employing computational methods to develop eco-friendly and


enduring materials.
• https://web.ornl.gov/~kentpr/thesis/pkthnode3.html
• https://youtube.com/playlist?list=PLm8ZSArAXicIijiVIx0yfk2ZOK-
16ycji&si=S-YGKvrHXwOw9naW
• https://youtube.com/playlist?list=PLqE5rEs-
EKP6qPMyuqVjujYrHnan0UMX7&si=hJigH8dW44IbFpSQ

You might also like