Computational Materials Design: Different Concepts and Aspects

Materials Modeling In Different Length Scales

As discussed above, the scientific theory behind a material system could be utilized to form mathematical models, which can be utilized for design and development of new materials, as shown in Figure 1. Such modeling could be done using different length scales, starting from atomic or even sub-atomic level to level of microstructure. Depending on length scale there are a number of theories engaged in modelling of materials such as Density Functional Theory (DFT), Molecular Dynamics (MD), Phase Filed Theory and Finite Element method, etc. (Figure 2).