Effect of interatomic potential on the calculated energy and structure of high-angle coincident site grain boundaries. I. (100) twist boundaries in aluminum
A new computer code is described which permits the investigation of the energy and structure of coincident-site lattice (CSL) grain boundaries in metals. As an improvement over computer programs used by other workers, the full second-derivative (force-constant) matrix associated with a given interatomic potential is applied for the iterative energy minimization. Using this extremely efficient and reliable procedure the effect of the form of the interatomic potential and its truncation radius on the predicted grain-boundary energy and structure is investigated. Six different potentials for aluminum, ranging from a Morse potential to a pseudopotential, are applied to the simulation of the energy and structure (100) CSL twist boundaries with values of ..sigma.., the inverse density of CSL sites, ranging between ..sigma.. = 5 and ..sigma.. = 73. It is found that not only do both the energy and structure of a given boundary vary greatly from one potential to another, but also that the relative energies of different boundaries, i.e. the boundary-energy vs misfit-angle curves, depend on the potential. In contrast to recent claims of Brokman and Balluffi, no cusps in these curves are found for potentials which ignore the charge-density oscillations. The two basic assumptions of the Brokman-Balluffi cusp model are found to be valid only for extremely simple potentials with very short cutoff radii. It is suggested that (1) charge-density oscillations may be important for predicting grain-boundary properties, and (2) no obvious relationship exists between grain-boundary geometry (..sigma..) and the energy. 39 references, 18 figures, 1 table.
- Research Organization:
- Argonne National Lab., IL
- OSTI ID:
- 5729499
- Journal Information:
- Acta Metall.; (United States), Vol. 32:2
- Country of Publication:
- United States
- Language:
- English
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