Angular-dependent interatomic potential for large-scale simulation of bcc and hcp multi-component refractory alloys
Computational Materials Science, vol. 262, pp. 114369
Abstract
This work is devoted to the development and comprehensive validation of a new interatomic potential for bcc and hcp refractory alloys based on the W Mo Nb Ta Zr Ti system. The presented model allows the simulation of various structural transformations, as well as the behavior of crystal defects in several of the phases observed in this system. The classical form of the potential enables simulations of atomic systems comprising up to 1 0 8 atoms for durations longer than a million time steps using a routine computational setting. The wide applicability of the developed model is demonstrated by the example of studying phase transformations in Ti Nb alloys and the properties of defects in Laves phases.
Authors 5
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Sergey Starikov corresponding
Affiliation as printed
ICAMS, Ruhr-Universität Bochum, 44801 Bochum, Germany
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Lyon 1 Université · Centre National de la Recherche Scientifique · Matériaux Ingénierie et Science · Institut National des Sciences Appliquées de Lyon
Affiliation as printed
CNRS, INSA Lyon, Universite Claude Bernard Lyon 1, MATEIS, UMR5510, 69621 Villeurbanne, France
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Affiliation as printed
Institute for Physical Metallurgy and Materials Physics, RWTH Aachen University, 52074 Aachen, Germany
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Affiliation as printed
Institute for Physical Metallurgy and Materials Physics, RWTH Aachen University, 52074 Aachen, Germany
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Malmö University · Lund University
Affiliation as printed
Division of Mechanics, Materials and Component Design, Lund University, Box 118, SE-221 00, Lund, Sweden
Materials Science and Applied Mathematics, Malmö University, SE-205 06 Malmö, Sweden
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