New materials design

New materials design via theoretical modeling is a process that involves using computational and theoretical approaches to predict and design materials with desired properties. Here are some key points about this process:

• Focus on design and discovery: The main goal of new materials design via theoretical modeling is to discover and design new materials with desired properties. This approach is different from traditional experimental methods, which often focus on improving existing materials or exploring academic curiosity.

• Combination of theory and experiment: Theoretical materials modeling is often combined with experimental validation to ensure the accuracy and reliability of the predicted properties and designs. This combination of theory and experiment helps to establish a strong structure-property relationship and enables the design of materials with novel properties.

• Multiscale and multiparadigm simulations: The development of new simulation frameworks, such as the Computational Materials Design Facility (CMDF), allows for multiscale and multiparadigm simulations of complex materials phenomena. This enables the integration of different length and time scales, as well as different simulation paradigms, such as quantum mechanics, reactive force fields, empirical force fields, and continuum descriptions of materials.

• Advances in computational methods and algorithms: Recent advances in computational methods, algorithms, and informatics have contributed to the growth of new materials design via theoretical modeling. The widespread adoption of artificial intelligence and machine learning-based methods has opened up alternative avenues for materials design and development.

• Applications in various fields: Theoretical materials modeling has applications in various fields, such as energy, electronics, and healthcare. For example, it can be used to design new materials for energy storage, improve the efficiency of electronic devices, and develop new drug delivery systems.

Sources:

• L.-Q. Chen et al. Design and discovery of materials guided by theory and computation, Npj Computational Materials. 1 (2015) 1–2.
• G. Pilania et al. Recent advances in computational materials design: methods, applications, algorithms, and informatics, J. Mater. Sci. 57 (2022) 10471–10474.
• V. Singh et al. Recent trends in computational tools and data-driven modeling for advanced materials, Materials Advances. 3 (2022) 4069–4087.
• Materials by Design from MIT