Abstract
Abstract An ordered twin boundary in the L10 TiAl alloy has been investigated by computer modelling and high-resolution electron microscopy (HREM). This combined study demonstrates the significance of directional covalent-type bonding for the interfacial structure. When using the ab-initio full-potential linear muffin-tin orbital method the stable structure exhibits a pronounced asymmetry. This structure is in an excellent agreement with HREM observations. In contrast, calculations employing central-force many-body potentials predict a structure the asymmetry of which is so small that it is not discernible in the HREM image. The preference for the strongly asymmetric structure can be understood in terms of the covalent d-type bonding between Ti atoms in this alloy.
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