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Impact of Short-Ran...
Impact of Short-Range Forces on Defect Production from High Energy Collisions
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- Stoller, R. E. (författare)
- Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
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- Tamm, A. (författare)
- Univ Tartu, Inst Technol, IMS Lab, EE-50411 Tartu, Estonia.;Los Alamos Natl Lab, Mat Sci & Technol Div, POB 1663, Los Alamos, NM 87544 USA.
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- Beland, L. K. (författare)
- Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
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- Samolyuk, G. D. (författare)
- Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
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- Stocks, G. M. (författare)
- Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
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- Caro, A. (författare)
- Los Alamos Natl Lab, Mat Sci & Technol Div, POB 1663, Los Alamos, NM 87544 USA.
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- Slipchenko, L. V. (författare)
- Purdue Univ, Dept Chem, W Lafayette, IN 47906 USA.
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- Osetsky, Yu N. (författare)
- Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
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- Aabloo, A. (författare)
- Univ Tartu, Inst Technol, IMS Lab, EE-50411 Tartu, Estonia.
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- Klintenberg, Mattias (författare)
- Uppsala universitet,Materialteori
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- Wang, Y. (författare)
- Carnegie Mellon Univ, Pittsburgh Supercomp Ctr, Pittsburgh, PA 15213 USA.
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Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA Univ Tartu, Inst Technol, IMS Lab, EE-50411 Tartu, Estonia.;Los Alamos Natl Lab, Mat Sci & Technol Div, POB 1663, Los Alamos, NM 87544 USA. (creator_code:org_t)
- 2016-05-23
- 2016
- Engelska.
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Ingår i: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 12:6, s. 2871-2879
- Relaterad länk:
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https://www.osti.gov...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Primary radiation damage formation in solid materials typically involves collisions between atoms that have up to a few hundred keV of kinetic energy. Dining these collisions, the-distance between two colliding atoms can approach 0.05 nm. At such small atomic separations, force fields fitted-to equilibrium properties tend to significantly underestimate the potential-energy-of the colliding dieter. To enable molecular dynamics simulations of high-energy collisions, it is common practice to use a screened Coulomb, force field to describe the interactions and to smoothly join this to the equilibrium force field at a suitable interatomic spacing. However, there is,no accepted standard method for choosing the parameters used in the joining process, and our results prove that defect production is sensitive to how the force field's are linked. A new procedure is presented that involves the use of ab initio calculations to,determine the magnitude and spatial dependence of the pair interactions at intermediate distances, along with systematic criteria for choosing the joining parameters. Results are presented for the case of nickel, which demonstrate the use and validity of the procedure.
Ämnesord
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
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Stoller, R. E.
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Tamm, A.
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Beland, L. K.
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Samolyuk, G. D.
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Stocks, G. M.
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Caro, A.
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visa fler...
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Slipchenko, L. V ...
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Osetsky, Yu N.
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Aabloo, A.
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Klintenberg, Mat ...
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Wang, Y.
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visa färre...
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- NATURVETENSKAP
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NATURVETENSKAP
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och Fysik
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och Atom och molekyl ...
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- NATURVETENSKAP
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NATURVETENSKAP
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och Kemi
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och Fysikalisk kemi
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Journal of Chemi ...
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Uppsala universitet