OpenKIM Username: kumagai
OpenKIM User ID: bd60bce7-3503-4782-afa4-26ec2e69707a
Description of Work —
Charge transfer potential for silica
Modified Tersoff potential for silicon
Tersoff potential for Si-B
EAM potential for Zr-Ni
generalized EAM potential for Ru
Screened Tersoff potential for carbon
Morse potential for silicon clathrate
Bond-order potential for Fe-Cr-C
Materials
silica
silicon
boron in silicon
Zr-Ni metallic glass
Ru
amorphous carbon
silicon clathrate
Chromium carbide in iron
Bibliography
T. Kumagai, S. Hara, S. Izumi, S. Sakai, “Development of a bond-order type interatomic potential for Si-B systems”, Modeling and Simulation in Materials Science and Engineering, Vol. 14, pp.S29-S37 (2006).
T. Kumagai, S. Izumi, S. Hara, S. Sakai ,"Development of bond-order potentials that can reproduce the elastic constants and melting point of silicon for classical molecular dynamics simulation", Computational Materials Science,Vol.39, pp.457-464(2007)
T. Kumagai, S. Izumi, S. Hara, S. Sakai ,"Development of bond-order potentials that can reproduce the elastic constants and melting point of silicon for classical molecular dynamics simulation", Computational Materials Science,Vol.39, pp.457-464(2007).
T. Kumagai, D. Nikkuni, S. Hara, S. Izumi, S. Sakai ,"Development of interatomic potential for Zr-Ni amorphous systems", Materials Transactions,Vol.48, pp.1313-1321(2007).
T. Kumagai, S. Hara, J. Choi, S. Izumi, T. Kato ,"Development of empirical bond-order-type interatomic potential for amorphous carbon structures", Journal of Applied Physics,Vol.105article number64310 (2009).
S. Hara, T. Kumagai, S. Izumi, S. Sakai, "Multiscale analysis on the onset of nanoindentation-induced delamination: Effect of high-modulus Ru overlayer", Acta Materialia,Vol.57, pp.4209-4216(2009).
T. Kumagai, K. Nakamura, S. Yamada, T. Ohnuma, "Simple bond-order-type interatomic potential for an intermixed Fe-Cr-C system of metallic and covalent bondings in heat-resistant ferritic steels", Journal of Applied Physics, Vol.116, article number 4904447 (2014).
M. Arai, Y. Takahashi, T. Kumagai, "Determination of high-temperature elastoplastic properties of welded joints by indentation test", Materials at High Temperatures, Vol. 32, pp.475-482 (2015).
T. Kumagai, K. Nakamura, S. Yamada, T. Ohnuma, "Effects of guest atomic species on the lattice thermal conductivity of type-I silicon clathrate studied via classical molecular dynamics", Journal of Chemical Physics, Vol.145, article number 64702 (2016).
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