Alladi Ramakrishnan Hall

Energetic materials under compression: Computational Approach

G. S. Vaitheeswaran

University of Hyderabad

Energetic materials with high performance, low sensitivity and being eco-friendly are important for both civil and military applications. Computer simulations can provide prior description of fundamental properties leading to suitable application of an energetic material. The present talk mainly focuses on the effect on pressure in understanding the structural, lattice dynamics and spectroscopic properties of various energetic solids using advanced density functional theory methods. Few case studies will be discussed to illustrate the role of dispersive interactions, pressure induced structural transitions and vibrational properties of energetic materials.