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The Charge Redistributon Accompanying Slip and Cleavage: Electronic Structure Calculations in Alloy Design

Published online by Cambridge University Press:  15 February 2011

M.E. Eberhart ,
C. Woodward  and
A.F. Giamei
M.E. Eberhart
Affiliation:
Department of Chemistry and Geochemistry, Colorado School of Mines, Golden, Co 80401, Meberhar@mines.edu
C. Woodward
Affiliation:
Materials Research Division, UES Inc., Dayton, OH 45432
A.F. Giamei
Affiliation:
United Technologies Research Center, East Hartford, CT 06108
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Abstract

Extracting full information from electronic structure calculations requires the ability to compare differences in bonding between two molecules or solids. Often these comparisons use qualitative models of the chemical bond in an unsuccessful attempt to account for subtle variations in molecular properties. Correlating electronic structure with properties requires an unambiguous and quantifiable description of the chemical bond. Here, we show that such a description is contained within the geometric properties of the charge density, which can be obtained from quantum mechanical calculations. This description is used to rationalize the previously unexplained variation in the mechanical properties of a series of ordered intermetallic alloys. The ease with which this description of chemical bonding can be applied to problems, which have defied simple bonding explanations, suggests that it may be useful in accounting for the properties of any molecular system which arise from the making, breaking, or rearrangement of bonds.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 539: Symposium M – Fracture & Ductile vs. Brittle Behavior - Theory, Modelling… , 1998 , 13
Copyright
Copyright © Materials Research Society 1999

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