Actions for Atomistic material behavior at extreme pressures [electronic resource].

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Atomistic material behavior at extreme pressures [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy. Office of Science, 2016.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
Article numbers 16,007 : digital, PDF file
Additional Creators
Oak Ridge National Laboratory, United States. Department of Energy. Office of Science, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
Computer simulations are routinely performed to model the response of materials to extreme environments, such as neutron (or ion) irradiation. The latter involves high-energy collisions from which a recoiling atom creates a so-called atomic displacement cascade. These cascades involve coordinated motion of atoms in the form of supersonic shockwaves. These shockwaves are characterized by local atomic pressures >15 GPa and interatomic distances <2 Å. Similar pressures and interatomic distances are observed in other extreme environment, including short-pulse laser ablation, high-impact ballistic collisions and diamond anvil cells. Displacement cascade simulations using four different force fields, with initial kinetic energies ranging from 1 to 40 keV, show that there is a direct relationship between these high-pressure states and stable defect production. An important shortcoming in the modeling of interatomic interactions at these short distances, which in turn determines final defect production, is brought to light.
Report Numbers
E 1.99:1324074
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Note
Published through SciTech Connect.
08/05/2016.
"KC0207010"
"ERKCM99"
npj Computational Materials 2 ISSN 2057-3960 AM
Laurent K. Beland; Yury N. Osetskiy; Roger E. Stoller.
Funding Information
AC05-00OR22725
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