AbstractHigh Resolution TEM (HRTEM) observations of a dislocation in γ-TiAl are compared directly with atomistic calculations of dislocation structures performed with atomistic potentials in order to obtain an estimate of the Complex Stacking Fault Energy (γcsf). A value of between 470 and 620 mJ/M2 was obtained. HRTEM observations are presented of a Ti-52AI sample, containing a dislocation with Burgers vector 1/2<110> and 60° line orientation. This image is matched against images simulated from the outputs of Embedded Atom Method (EAM) simulations, using potentials that were fit to bulk γ-TiAl properties. Two atomistic simulation methods were employed in order to give the range of values for γcsf. In the first of these methods, three EAM potentials were used to simulate the stress-free core structure. These were fit so as to produce three different values of γcsf, all other properties being roughly the same as the literature values for γ-TiAI. All of these potentials produced cores that were more extended than the experimental observation. Thus a value of 470 mJ/M2, being the highest value of γcsf obtainable for the EAM potentials, is reported as a low limit estimate of γcsf for γ-TiAl. An upper limit estimate of the value of γcsf was obtained by applying an external ‘Escaig’ stress that forced the Shockley partials to further constrict, simulating the effect of an increase in γcsf, The preliminary value calculated from this procedure was 620 mJ/M2.
Thermal conductivity prediction by atomistic simulation methods: Recent advances and detailed comparison