The charge redistribution accompanying slip and cleavage: Electronic structure calculations in alloy design
- Colorado School of Mines, Golden, CO (United States). Dept. of Chemistry and Geochemistry
- UES Inc., Dayton, OH (United States). Materials Research Div.
- United Technologies Research Center, East Hartford, CT (United States)
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, the authors 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.
- Sponsoring Organization:
- Department of the Air Force, Washington, DC (United States)
- OSTI ID:
- 364043
- Report Number(s):
- CONF-981104-; TRN: IM9934%%68
- Resource Relation:
- Conference: Fall meeting of the Materials Research Society, Boston, MA (United States), 30 Nov - 4 Dec 1998; Other Information: PBD: 1999; Related Information: Is Part Of Fracture and ductile vs. brittle behavior -- Theory, modeling and experiment; Beltz, G.E. [ed.] [Univ. of California, Santa Barbara, CA (United States)]; Selinger, R.L.B. [ed.] [Catholic Univ., Washington, DC (United States)]; Kim, K.S. [ed.] [Brown Univ., Providence, RI (United States)]; Marder, M.P. [ed.] [Univ. of Texas, Austin, TX (United States)]; PB: 345 p.; Materials Research Society symposium proceedings, Volume 539
- Country of Publication:
- United States
- Language:
- English
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