Defense Date


Document Type


Degree Name

Master of Science


Mechanical and Nuclear Engineering

First Advisor

Gennady Miloshevsky


PREDICTIVE modeling of thermophysical properties of shocked solid diamond

Peter Muto and Gennady Miloshevsky

Virginia Commonwealth University, Department of Mechanical and Nuclear Engineering, 401 West Main St, Richmond, VA 23284-3015


Shocks are high pressure waves that propagate in a material above the local speed of sound and induce severe pressure, density, and temperature changes, thus it is critical to be able to predict these effects.


The shock Hugoniot Equations of State (EoS) allow for the calculation of Hugoniot pressure and volume in a shocked material, but require a linear relationship between shock velocity and particle velocity, both experimentally determined variables. A computational approach is required to evaluate shock propagation in materials and calculate the Hugoniot temperature. Currently a combination of Density Functional Theory (DFT) and Quantum Molecular Dynamics (QMD) is the most widely used method capable to predict the EoS of materials. While useful, it require large amounts of computational power and time. Diamond is a simply structured form of the carbon, an abundant element found in most materials. The EoS of diamond calculated from the DFT-QMD approach were parametrized and implemented as the REODP computer code. REODP can evaluate the pre-shock state of solid diamond phase much faster than it can be done using the DFT-QMD method.


The shock Hugoniot EoS implemented into REODP successfully replicated data compiled by the DFT-QMD code and experimental data to a high degree of accuracy. The Hugoniot temperature was calculated as the difference in the straight line Rayleigh energy and the Hugoniot energy determined from the integral of curve fits.


REODP predicts the thermophysical properties of shocked solid diamond at a given initial temperature, volume, and shock velocity.

This work is supported by Defense Threat Reduction Agency, Grant No. HDTRA1-20-2-0001.


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