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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, [email protected]
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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References

1. Messmer, R.P. and Briant, C.L., Acta Metall. 30, 457 (1982).Google Scholar
2. Eberhart, M.E. and Vvewdensky, D.D., Phys. Rev. Lett., 58, 61 (1987).Google Scholar
3. Painter, G.S. and Avrill, F.W., Phys. Rev. Lett., 58, 234 (1987).Google Scholar
4. Wu, R., Freeman, A.J., and Olson, G.B., Science, 265, 376 (1994).Google Scholar
5. Sun, S.N., Kioussis, N., and Ciftan, M., Phys. Rev. B, xx, xxx (1996)Google Scholar
6. lotova, D., Kioussis, N., and Lim, S.P., Phys. Rev. B, xx, xxx (1996).Google Scholar
7. Hong, T. and Freeman, A.J., Phys. Rev. B 43, 6446 (1991).Google Scholar
8. Yoo, M.H. and Fu, C.L., Scripta Metall., 39, 669 (1991).Google Scholar
9. Schultz, P.A. and Davenport, J.W., J. of Alloys and Compounds, 197, 229 (1993).Google Scholar
10. Rice, J., J. Mecl. Phys. Solids, 40, 239 (1992).Google Scholar
11. Bader, R.F.W. and Preston, H.J.T., Int. J. Quantum Chemistry, 3, 327 (1969).Google Scholar
12. Bader, R. F.W., Beddall, P.M. and Peslak, J. Jr., J. Chem. Phys., 28, 557 (1973).Google Scholar
13. Runtz, G.R., Bader, R.F.W. and Messer, R.R., Can. J. Chem., 55, 3040 (1977).Google Scholar
14. Bader, R. F.W., Nguyen-Dang, T.T. and Tal, Y., Rep. Prog. Phys., 44, 893 (1981).Google Scholar
15. Bader, R.F.W. and MacDougall, P.J., J. Am. Chem. Soc., 107, 6788 (1985).Google Scholar
16. Zou, P.F, and Bader, R.F.W., Acta Crystallographica A, 50, (1994)Google Scholar
17. Morse, M., Am. Math. Monthly, 49, 358 (1942).Google Scholar
18. Eberhart, M.E., Acta. Meter., 44, 2495 (1996).Google Scholar
19. Eberhart, M.E., Phil. Mag. A, (1996)Google Scholar
20. Eberhart, M.E. and Giamei, A., J. Mat. Eng. to be publishedGoogle Scholar
21. Davenport, J.W., Phys. Rev. B 29, 2896 (1984).Google Scholar
22. Fernando, G.W., Davenport, J.W., Watson, R.E., and Weinert, M., Phys. Rev. B 40, 2757 (1989).Google Scholar