Modeling the stability and growth of metalloid clusters for energetic materials
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Authors
Alnemrat, Sufian
Hooper, Joseph P.
Subjects
Advisors
Date of Issue
2017
Date
Publisher
AIP Publishing
Language
Abstract
Metalloid clusters, defined as cluster systems with more metal/metal than metal/organic bonds, are currently under study as energetic materials that may retain the high energy density of
bulk metals but offer substantially faster reaction kinetics. Considerable synthesis challenges
remain, but these systems may in principle allow low-valence metals to oxidize within the reaction
zone of a detonation. Here we present density functional theory and ab initio molecular dynamics
simulations of ligated aluminum clusters, a prototypical metalloid system that can be reliably
synthesized. Thermal decomposition and oxidation pathways are explored to gain a general
understanding of how these unusual systems behave at elevated temperatures. The initial stages of
cluster oxidation observed in molecular dynamics and metadynamics simulations are in good
agreement with recent experimental gas-phase oxidation studies.
Type
Conference Paper
Description
The article of record as published may be found at http://dx.doi.org/10.1063/1.4971520
Series/Report No
Department
Physics
Organization
Naval Postgraduate School (U.S.)
Identifiers
NPS Report Number
Sponsors
Office of Naval Research (ONR)
Funding
Grant no. N0001414WX00160 (ONR)
Format
4 p.
Citation
S. Alnemrat, J.P. Hooper, "Modeling the stability and growth of metalloid clusters for energetic materials," Proceedings of Shock Compression of Condensed Matter 2015, AIP Conference Proc. 1793, 040026/1-4
Distribution Statement
Rights
This publication is a work of the U.S. Government as defined in Title 17, United States Code, Section 101. Copyright protection is not available for this work in the United States.