NONEMPIRICAL SIMULATIONS OFΣ3 TUNGSTEN GRAIN BOUNDARY WITH BORON ATOMS

David Fuks, Kleber Mundim, Vlad Liubich and Simon Dorfman
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David Fuks: Institute of Physics, Federal University of Bahia, Salvador, Brazil
Kleber Mundim: Institute of Physics, Federal University of Bahia, Salvador, Brazil
Vlad Liubich: Department of Materials Engineering, Ben-Gurion University of the Negev, POB 653, Beer-Sheva, Israel
Simon Dorfman: Faculty of Physics, Israel Institute of Technology – Technion, 32000 Haifa, Israel

Surface Review and Letters (SRL), 1999, vol. 06, issue 05, 705-718

Abstract: We perform the atomistic simulations of the properties of theΣ3 grain boundary in W and demonstrate the influence of boron additive on the resistance of the grain boundary with respect to different shifts. The interatomic potentials used in these simulations are obtained fromab initiototal energy calculations. These calculations are carried out in the framework of density functional theory in the coherent potential approximation. The recursion procedure to extract A–B type interatomic potentials is suggested.

Date: 1999
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DOI: 10.1142/S0218625X9900069X

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