Main aspects of theoretical materials modeling

Theoretical materials modeling is an interdisciplinary field that uses theoretical models and simulations to understand the structure and properties of materials. Here are some main aspects of theoretical materials modeling:

• Multiscale modeling: Theoretical materials modeling involves modeling materials at different length and time scales, from the atomic to the macroscopic level. This requires the use of different modeling techniques, such as molecular dynamics, Monte Carlo simulations, and finite element analysis.

• Discovery of new materials: Theoretical materials modeling is used to discover new materials with desired properties, such as high strength, low weight, and high conductivity. This involves predicting the properties of materials that have not yet been synthesized and designing new materials with specific properties.

• Understanding material behavior: Theoretical materials modeling is used to understand the behavior of materials under different conditions, such as temperature, pressure, and stress. This involves predicting the response of materials to external stimuli and understanding the underlying mechanisms that govern their behavior.

• Model development: Building a materials model at one scale often requires information from another, lower scale. For example, understanding the behavior of a material at the macroscopic level requires knowledge of its atomic structure and properties. This requires the development of new models and techniques that can bridge different length and time scales.

• Validation and verification: Theoretical materials modeling requires validation and verification of the models and simulations used. This involves comparing the results of simulations with experimental data and ensuring that the models are accurate and reliable.

• Collaboration with experiments: Theoretical materials modeling works hand in hand with experiments to interpret results and to explore materials behavior under conditions that cannot be probed directly by experiments. Theoretical models and simulations can provide insights into the behavior of materials that are difficult or impossible to observe experimentally.

Citations:

• Practical examples on Science Direct
• Introduction to materials modeling and simulations
• Handbook of Materials Modeling
• Computational materials science on Wikipedia
• Challenges in Materials Research for the Remainder of the Century