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Atomistic Simulations of Material Properties under Extreme Conditions


An, Qi (2012) Atomistic Simulations of Material Properties under Extreme Conditions. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/E3Z0-1A27.


Extreme conditions involve low or high temperatures (> 1500 K), high pressures (> 30 MPa), high strains or strain rates, high radiation fluxes (> 100 dpa), and high electromagnetic fields (> 15T). Material properties under extreme conditions can be extremely different from those under normal conditions. Understanding material properties and performance under extreme conditions, including their dynamic evolution over time, plays an essential role in improving material properties and developing novel materials with desired properties.

To understand material properties under extreme conditions, we use molecular dynamics (MD) simulations with recently developed reactive force fields (ReaxFF) and traditional embedded atom methods (EAM) potentials to examine various materials (e.g., energetic materials and binary liquids) and processes. The key results from the simulations are summarized below.

Anisotropic sensitivity of RDX crystals: Based on the compress-and-shear reactive dynamics (CS-RD) simulations of cyclotrimethylene trinitramine (RDX) crystals, we predict that for mechanical shocks between 3 and 7 GPa, RDX is the most sensitive to shocks perpendicular to the (100) and (210) planes, while it is insensitive to those perpendicular to the (120), (111), and (110) planes. The simulations demonstrate that the molecular origin of anisotropic shock sensitivity is the steric hindrance to shearing of adjacent slip planes.

Mechanisms of hotspot formation in polymer bonded explosives (PBXs): The simulations of a realistic model of PBXs reveal that hotspots may form at the nonplanar interfaces where shear relaxation leads to a dramatic temperature increase that persists long after the shock front has passed the interface. For energetic materials this temperature increase is coupled to chemical reactions that eventually lead to detonation. We show that decreasing the density of the binder eliminates the hotspots or reduces the sensitivity.

Cavitation in binary metallic liquids: We demonstrate the stochastic nature of the cavitation process in binary metallic liquids, and that classical nucleation theory can predict the cavitation rate if we incorporate the Tolman length derived from the MD simulations.

Synthesis the single metallic glass on amorphous substrate: We show that single component metallic glasses (SCMGs) can be synthesized by thermal spray coating of nanodroplets onto an amorphous substrate (ND-AS). The key requirements to form the SCMGs are the rapid cooling rates and the amorphous substrates.

Carbon and hydrogen phases under extreme conditions: we report on the use of electron force fields (eFF) in characterizing the Hugoniot relationships of carbon, which includes consecutive phase transitions also captured by experiments, as well as the Hugonoit states of hydrogen centered at various initial densities compared to experiments and the predictions of other theories.

Item Type:Thesis (Dissertation (Ph.D.))
Subject Keywords:extreme conditions, ReaxFF, energetic materials, metallic glass
Degree Grantor:California Institute of Technology
Division:Engineering and Applied Science
Major Option:Materials Science
Thesis Availability:Public (worldwide access)
Research Advisor(s):
  • Goddard, William A., III
Thesis Committee:
  • Goddard, William A., III (chair)
  • Fultz, Brent T.
  • Greer, Julia R.
  • Johnson, William Lewis
Defense Date:11 May 2012
Record Number:CaltechTHESIS:05182012-130227746
Persistent URL:
An, Qi0000-0003-4838-6232
Default Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:7049
Deposited By: Qi An
Deposited On:25 May 2012 19:59
Last Modified:03 Oct 2019 23:55

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