Relaxation of semiconductor nanostructures using molecular dynamics with analytic bond order potentials*
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Kurt Scheerschmidt
Abstract
Molecular dynamics simulations using empirical potentials have been performed to describe atomic interactions during the relaxation of nanostructures. To include the quantum mechanical nature of atomic bonding a tight-binding based bond order potential is developed applying analytically the first six moments. The bond order potential is improved using new on-site and -terms of the local density of states. The applicability of the bond order potential and resulting enhancements in structural predictions are analyzed recalculating quantum dot relaxations and interface defects arising during bonding of two wafers with twist rotation misalignment. The most important property proposed by the extended bond order potential is an increased stiffness of the bonds which give modifications of local atomic arrangements near defects.
References
[1] K.Scheerschmidt, V.Kuhlmann, in: P.Gumbsch (Ed.), Proc. Multiscale Materials Modelling, MMM2006, Freiburg, 18.–22. 9. 2006, 102–105.Search in Google Scholar
[2] K.Scheerschmidt: Empirical Molecular Dynamics, in: D.A.Drabold, S.Estreicher (Eds.), Theory of Defects in Semiconductors, Topics in Applied Physics, Springer Verlag2006, Chapter 9, 213–244.10.1007/11690320_10Search in Google Scholar
[3] K.Scheerschmidt, P.Werner, in: M.Grundmann (Ed.), Nano-Optoelectronics: Concepts, Physics and Devices, Springer Verlag2002, Chapter 3, 67–98.10.1007/978-3-642-56149-8_3Search in Google Scholar
[4] K.Scheerschmidt, V.Kuhlmann: Interface Sci.12 (2004) 157.Search in Google Scholar
[5] A.P.Horsfield, A.M.Bratkovsky, M.Fearn, D.G.Pettifor, M.Aoki: Phys. Rev. B53 (1996) 12694.Search in Google Scholar
[6] D.G.Pettifor, M.W.Finnis, D.Nguyen-Manh, D.A.Murdick, X.W.Zhou, H.N.G.Wadley: Mater. Sci. Eng. A365 (2004) 2.Search in Google Scholar
[7] M.W.Finnis: Interatomic Forces in Condensed Matter, Oxford Series on Materials Modelling, Oxford University Press2003.10.1093/acprof:oso/9780198509776.001.0001Search in Google Scholar
[8] R.Drautz, D.A.Murdick, D.Nguyen-Manh, X.W.Zhou, H.N.G.Wadley, D.G.Pettifor: Phys. Rev. B72 (2005) 144105.Search in Google Scholar
[9] D.G.Pettifor, I.I.Oleynik: Prog. Mater. Sci.49 (2004) 285.Search in Google Scholar
[10] V.Kuhlmann: Thesis, Martin-Luther-Universitat, Halle2006.10.1016/0022-1236(70)90057-1Search in Google Scholar
[11] V.Kuhlmann, K.Scheerschmidt: Phys. Rev. B75 (2007) 014306.Search in Google Scholar
[12] D.Conrad, K.Scheerschmidt: Phys. Rev. B58 (1998) 4538.Search in Google Scholar
[13] K.Scheerschmidt, D.Conrad, A.Belov: Comput. Mater. Sci.24 (2002) 33.Search in Google Scholar
[14] K.Scheerschmidt: MRS Proceedings Volume 681E (2002) I2.3.10.1557/PROC-681-I2.3Search in Google Scholar
[15] A.Y.Belov, D.Conrad, K.Scheerschmidt, U.Gösele: Philos. Mag. A77 (1998) 55.Search in Google Scholar
[16] A.Y.Belov, K.Scheerschmidt, U.Gösele: phys. stat. sol. (a)159 (1999) 171.Search in Google Scholar
[17] K.Scheerschmidt, D.Conrad, A.Belov: Comput. Mater. Sci.24 (2002) 33.Search in Google Scholar
© 2007, Carl Hanser Verlag, München
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Articles in the same Issue
- Contents
- Contents
- Editorial
- Professor Dr. phil. Dr. techn. e. h. Hellmut F. Fischmeister
- Basic
- Compressive deformation of lamellar microstructures – a short review
- Influence of external and internal length scale on the flow stress of copper
- Spinodal decomposition of cubic Ti1−xAlxN: Comparison between experiments and modeling
- Combined ab-initio and N-K, Ti-L2,3, V-L2,3 electron energy-loss near edge structure studies for TiN and VN films
- Gold-enhanced oxidation of silicon nanowires
- Numerical determination of parameterised failure curves for ductile structural materials
- Relaxation of semiconductor nanostructures using molecular dynamics with analytic bond order potentials*
- Examination of phase transformations in the system Fe–N–C by means of nitrocarburising reactions and secondary annealing experiments; the α + ∊ two-phase equilibrium
- Applied
- On the evolution of secondary hardening carbides in a high-speed steel characterised by APFIM and SANS
- Silicon nitride tools for hot rolling of high-alloyed steel and superalloy wires – load analysis and first practical tests
- Development of the unloading stiffness during cyclic plastic deformation of a high-strength aluminium alloy in different tempers
- Enhanced thermal stability of a cobalt–boron carbide nanocomposite by ion-implantation
- Experimental studies and thermodynamic simulation of phase transformations in high Nb containing γ-TiAl based alloys
- Kinetics of nanoscale structure development during Mg-vapour reduction of tantalum oxide
- On the interaction of ductile damage and materials softening of a Ni-base alloy during hot deformation
- Adhesive contact between flat punches with finite edge radius and an elastic half-space
- Notifications
- DGM News
