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Computational materials science: The emergence of predictive capabilities of material behaviour

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Abstract

The availability of high performance computers and development of efficient algorithms has led to the emergence of computational materials science as the third branch of materials research complementing the traditional theoretical and experimental approaches. It has created new virtual realities in materials design that are either experimentally not realizable easily or are prohibitively expensive. The possibilities of doing calculations from first principles have led to predictive capabilities that open up new avenues of discovering novel materials with desired properties, understanding material behaviour on the nano- to the macroscopic scale and helping research in new frontiers that could interface between nano-materials and drug design, as well as in understanding biological systems. Here, we describe some significant recent developments related to alloy and steel design as well as the study of matter on the nano-scale — an area that has gained much prominence in current materials research.

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Authors and Affiliations

  1. Dr Vijay Kumar Foundation, 45, Bazaar Street, K K Nagar (West), 600 078, Chennai, India

    Vijay Kumar

  2. Institute for Materials Research, Tohoku University, 2-1-1 Katahira Aoba-ku, 980-8577, Sendai, Japan

    Vijay Kumar

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Kumar, V. Computational materials science: The emergence of predictive capabilities of material behaviour. Sadhana 28, 815–831 (2003). https://doi.org/10.1007/BF02706461

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