Hostname: page-component-8448b6f56d-c4f8m Total loading time: 0 Render date: 2024-04-16T08:14:34.679Z Has data issue: false hasContentIssue false

Ab Initio DFT Study of Ideal Strength of Crystal and Surfaces in Covalent Systems

Published online by Cambridge University Press:  01 February 2011

Yoshitaka Umeno*
Affiliation:
umeno@iis.u-tokyo.ac.jp, Institute of Industrial Science, The University of Tokyo, Dept. of Fundamental Engineering, 4-6-1 Komaba Meguro-ku, Tokyo, 153-8505, Japan, +81-3-5452-6902, +81-3-5452-6902
Get access

Abstract

Ab initio density functional theory (DFT) calculations were performed to examine various factors which may influence the ideal strength, namely multiaxial loading condition and structure with low symmetry. First, the effect of normal stress on the ideal shear strength (ISS) in covalent crystals, Si, C, Ge and SiC, was evaluated. It was found that the response of ISS to normal stress differs depending on the material, while in metals the trend is unchanged. Obtained ISS as a function of normal stress is useful to understand criteria of dislocation nucleation in a pristine crystal because local lattices at the nucleation site undergo superimposed stress components in experiment. Secondly the ideal tensile strength of silicon surface was evaluated to examine how atomistic-level structure affects the mechanical property. The theoretical tensile strength of Si nanofilms with (100) surface, which is flat with dimer-row structures, shows only 20-30% reduction even though the thickness is down to 1 nm, meaning that the flat surface possesses high strength.

Type
Research Article
Copyright
Copyright © Materials Research Society 2008

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1 Kitamura, T., Umeno, Y. and Kushima, A., Mater. Sci. Forum 482, 2532 (2005).Google Scholar
2 Kresse, G. and Furthmueller, J., Phys. Rev. B 54, 1116911186 (1996).Google Scholar
3 Abramov, Y.A. and Okamura, F.P., Acta Cryst. A 53, 187198 (1997).Google Scholar
4 Roundy, D. and Cohen, M.L., Phys. Rev. B 64, 212103 (2001).Google Scholar
5 Ogata, S., private communication.Google Scholar