First principles molecular simulation of energetic materials at high pressures


  1. Zhang, F.
  2. Alavi, S.
  3. Hu, A.
  4. Woo, T.K.
Corporate Authors
Defence R&D Canada - Suffield, Ralston ALTA (CAN)
The availability of relatively inexpensive and powerful computing technology has profoundly changed the way in which modern scientific research is conducted in numerous fields. At a rather trivial but highly relevant practical level, the rapid increase in computer power has considerably sped up the pace of theoretical schemes and approaches for simulating bulk material at the atomic level. The results of the simulations have been invaluable in the guidance of experiments and for providing insight into system behavior, particularly under extreme conditions of temperature and pressure. In this respect, a major role has been played by molecular dynamics (MD), which since the pioneering efforts of the 1960s [1,2] has developed into a mature and active discipline that has been used as a means of simulating and understanding the properties of real systems. More recently, major progress has been achieved in the development of ab initio or "first principles" MD, in which the potential energy and interatomic forces are derived from accurate quantum mechanical electronic structure calculations that are performed as the simulation proceeds [3-5]. This has greatly improved the predictive power of the simulation and opens the way for the reliable simulation of processes in which chemical bonds are formed and broken. The formation and breaking of chemical bonds is simulated with great difficulty in MD based on classical mechanics and empirically derived reactive potentials [6-9].
Report Number
DRDC-SUFFIELD-SL-2008-013 — Scientific Literature
Date of publication
12 Mar 2009
Number of Pages
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