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The Effect of Impurities on the Ideal Tensile Strength of Covalent Crystals - Ab-Initio Quantum Molecular Dynamics Calculations

Published online by Cambridge University Press:  22 February 2011

Y.M. Huang ,
J.C.H. Spence  and
Otto F. Sankey
Y.M. Huang
Affiliation:
Department of Physics and Astronomy, Arizona State University, Tempe, AZ 85287-1504, USA
J.C.H. Spence
Affiliation:
Department of Physics and Astronomy, Arizona State University, Tempe, AZ 85287-1504, USA
Otto F. Sankey
Affiliation:
Department of Physics and Astronomy, Arizona State University, Tempe, AZ 85287-1504, USA
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 327: Symposium N – Covalent Ceramics II: Non-Oxides , 1993 , 369
Copyright
Copyright © Materials Research Society 1994

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