Density-functional calculation of the Hugoniot of shocked liquid nitrogen
We have performed molecular-dynamics (MD) simulations to obtain the internal energy and pressure of shock-compressed fluid nitrogen for over 60 different (density, temperature) points. Calculations were performed using the generalized gradient approximation in density-functional theory (DFT). The single-shock Hugoniot derived from this equation of state agrees well with gas-gun experiments for pressure vs density. As density and pressure increase along the Hugoniot, the system appears to undergo a continuous transition from a molecular to a partially dissociated fluid containing a mixture of atoms and molecules. A small fraction of clusters larger than dimers were found; however, these larger clusters were of a highly transient nature, with lifetimes of a few femtoseconds. This behavior closely resembles many features in the DFT-MD results for deuterium in the same general regime.
- Sponsoring Organization:
- (US)
- OSTI ID:
- 40205512
- Journal Information:
- Physical Review B, Vol. 63, Issue 2; Other Information: DOI: 10.1103/PhysRevB.63.024203; Othernumber: PRBMDO000063000002024203000001; 063102PRB; PBD: 1 Jan 2001; ISSN 0163-1829
- Publisher:
- The American Physical Society
- Country of Publication:
- United States
- Language:
- English
Similar Records
RDX Compression, α→ γ Phase Transition, and Shock Hugoniot Calculations from Density-Functional-Theory-Based Molecular Dynamics Simulations
Density-functional calculation of the Hugoniot of shocked liquid deuterium