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 Citation (Scopus)

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

Fingerprint

Molecular dynamics
Tensile strength
Impurities
Crystals
Doping (additives)
Crystalline materials
Local density approximation
Lattice vibrations
Conduction bands
Electronic structure

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

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.

Effect of impurities on the ideal tensile strength of covalent crystals - ab-initio quantum molecular dynamics calculations. / Huang, Y. M.; Spence, John; Sankey, Otto F.

Materials Research Society Symposium - Proceedings. Vol. 327 Materials Research Society, 1994. p. 369-374.

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

Huang, YM, Spence, J & Sankey, OF 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, Materials Research Society, pp. 369-374, Proceedings of the 1993 Fall Meeting of the Materials Research Society, Boston, MA, USA, 11/29/93.
Huang YM, Spence J, Sankey OF. 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. Materials Research Society. 1994. p. 369-374
Huang, Y. M. ; Spence, John ; Sankey, Otto F. / Effect of impurities on the ideal tensile strength of covalent crystals - ab-initio quantum molecular dynamics calculations. Materials Research Society Symposium - Proceedings. Vol. 327 Materials Research Society, 1994. pp. 369-374
@inproceedings{88c58cb409994551ab3f09fbf1f5c713,
title = "Effect of impurities on the ideal tensile strength of covalent crystals - ab-initio quantum molecular dynamics calculations",
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.",
author = "Huang, {Y. M.} and John Spence and Sankey, {Otto F.}",
year = "1994",
language = "English (US)",
volume = "327",
pages = "369--374",
booktitle = "Materials Research Society Symposium - Proceedings",
publisher = "Materials Research Society",

}

TY - GEN

T1 - Effect of impurities on the ideal tensile strength of covalent crystals - ab-initio quantum molecular dynamics calculations

AU - Huang, Y. M.

AU - Spence, John

AU - Sankey, Otto F.

PY - 1994

Y1 - 1994

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0028092496&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0028092496&partnerID=8YFLogxK

M3 - Conference contribution

VL - 327

SP - 369

EP - 374

BT - Materials Research Society Symposium - Proceedings

PB - Materials Research Society

ER -