Effect of impurities on the ideal tensile strength of covalent crystals - ab-initio quantum molecular dynamics calculations

Y. M. Huang, John Spence, Otto F. Sankey

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations

Abstract

Using first-principles electronic structure calculations in the local density approximation combined with lattice dynamics, we investigate the effect of III/V impurities on the ideal strength of covalent solids (C, Si, and Ge). Our results show that undoped crystalline solids are stronger in tension along [111] than n-type crystalline solids. P doping has a negligible effect on ideal tensile strength, while n-type doping causes a small reduction in strength of about 6%. The n-type impurity effect is due to the negative (repulsive) contribution from the bottom state of the distorted conduction band to the ideal strength of the solid.

Original languageEnglish (US)
Title of host publicationMaterials Research Society Symposium - Proceedings
PublisherMaterials Research Society
Pages369-374
Number of pages6
Volume327
StatePublished - 1994
EventProceedings of the 1993 Fall Meeting of the Materials Research Society - Boston, MA, USA
Duration: Nov 29 1993Dec 2 1993

Other

OtherProceedings of the 1993 Fall Meeting of the Materials Research Society
CityBoston, MA, USA
Period11/29/9312/2/93

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

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    Huang, Y. M., Spence, J., & Sankey, O. F. (1994). Effect of impurities on the ideal tensile strength of covalent crystals - ab-initio quantum molecular dynamics calculations. In Materials Research Society Symposium - Proceedings (Vol. 327, pp. 369-374). Materials Research Society.