COMPUTER MODELING OF SHEAR RUPTURE IN TITANIUM AS THE INITIAL STAGE OF THE HOMOGENEOUS SURFACES FRICTION
( Pp. 107-113)
More about authors
Gnidenko Anton Aleksandrovich
kand. fiz.-mat. nauk, st. nauch. sotrudnik
Institute of Materials of Far Eastern Branch of the Russian Academy of Sciences
Institute of Materials of Far Eastern Branch of the Russian Academy of Sciences
Abstract:
In the present work quantum-mechanical calculations were used to simulate shear rupture in perfect titanium crystal lattice and through the defect interface. The changes in the atomic structure and the energy dependence on the shift values in the slip planes for the α and β phases of titanium are studied and compared.
How to Cite:
Gnidenko A.A., (2017), COMPUTER MODELING OF SHEAR RUPTURE IN TITANIUM AS THE INITIAL STAGE OF THE HOMOGENEOUS SURFACES FRICTION. Computational Nanotechnology, 2: 107-113.
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Banerjee D., Williams J.C. Perspectives on Titanium Science and Technology // Acta Materialia. 2013. V. 61. P. 844 - 879.
X.Gonzea, B.Amadond, P.-M.Angladee, J.-M. Beukena, F.Bottind, P.Boulangera, F.Brunevalq, D.Calistej, R.Caracasl, M.C t o, T.Deutschj, L.Genovesei, Ph.Ghosezk, M.Giantomassia, S.Goedeckerc, D.R.Hamannm, P.Hermetp, F.Jolletd, etc. ABINIT: First-principles approach to material and nanosystem properties. // Computer Phys. Comm. 2009. V.180. P.2582-2615.
H. Hohenberg, W. Kohn. Inhomogeneous Electron Gas // Phys. Rev. 1964. V. 136. P. B864-B871.
W. Kohn, J.L. Sham. Self-Consistent Equations Including Exchange and Correlation Effects // Phys. Rev. 1965. V. 140. A1133 - A1138.
J.P.Perdew, K.Burke, Y.Wang. Generalized gradient approximation for the exchange-correlation hole of a many-electron system // Phys. Rev. B. 1996. V. 54. P. 16533 - 16540.
H.J.Monkhorst, J.D.Pack. Specials points for Brillouin-zone integrations // Phys. Rev. B. 1976. V. 13. P. 5188 - 5193.
M. Fuchs, M. Scheffler, Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density functional theory // Comp. Phys. Commun. 1999. V. 119. P. 32 - 67.
N Troullier N., Martins J.L. Efficient pseudopotentials for plane-wave calculations. // Phys Rev B. 1991. V. 43. P. 1993 - 2006.
CH. Kittel . Vvedenie v fiziku tverdogo tela. M., Nauka, 1978, 789 s.
V. G. Zavodinsky. Mechanical characteristics of nanosized cobalt interlayers in solid WC/Co alloys // International Journal of Nanomechanics: Science and Technology. 2011. V. 2(1). P. 1 - 8.
D. Tom nek, W. Zhong and H. Thomas. Calculation of an Atomically Modulated Friction Force in Atomic-Force Microscopy // Europhys. Lett. 1991. V. 15. P. 887 - 892.
Keywords:
modeling, the theory of density functional, the method of pseudopotential, shear destruction, Titan.
