Theoretical and Computational Studies of Nano - Structured Materials and its Commercial Prospects in India

Theoretical analysis and Computer simulations have proven to be cost-effective and powerful tools in scientific studies of materials, particularly at nano-scale where synthesis of nano-structures, interpretation of their observed character and exploration of new structures are not always straight forward. We present here fundamental principles of techniques used today for computational simulations of materials, their capabilities and limitations. We then illustrate efficacy of such studies through review of their applications to nano-structures of oxide materials and mechanical behaviour of nano-structured materials. The area of nano-science and technology is growing rapidly around the world and nano-materials based products, especially in the consumer sector, are coming into market very rapidly. India is competing with great difficulty, with other developed countries to make its position strong in this field. In other respect, several challenges have to be overcome in terms of production of nano-materials at commercial scale, their processing, applications and commercialization.