Computational Materials Design: Different Concepts and Aspects

Computational Materials Design: Different Concepts and Aspects

Shubhabrata Datta (Calcutta Institute of Engineering and Management, India), Bishnupada Roy (Bankura Unnayani Institute of Engineering, India) and J. Paulo Davim (University of Aveiro, Portugal)
DOI: 10.4018/978-1-5225-0290-6.ch001
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The chapter primarily deals with brief description of different methods of materials modeling which utilizes the scientific theories in different length scales. It also gives an account of the available tools for situations where data driven models are required. Utilization of imprecise knowledge of a materials system for developing mathematical models is also discussed. A brief account of the use of optimization techniques for designing materials is discussed here.
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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).

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