Atoms to Engines: Modelling New and Existing Al-alloys using Atomic Scale Simulations Assignment

Recent work (Jelinek 2012) has highlighted the ability of conceptually simple atomic scale potential models to describe the behaviour of complex Al-alloys. This raises the spectre of predicting from first principles properties that traditionally involved long and expensive testing programmes. This would enable significantly reduced alloy development times, a reduction in the uncertainties associated with processes that introduce significant compositional variation (such as casting) and also enable the benefits from new manufacturing processes, for example powder metallurgy, where the composition is much more tightly controlled than traditional forging or cast processes. In this project, a new potential model for Al-alloys will be used in order to predict a range of material properties relevant to high temperature strength; the model should allow a more sound physical understanding of the role of alloying additions in controlling these properties.

The project will be structured in two phases, the first will replicate mechanical and thermal properties from common alloy compositions. This will confirm that the potential model is functioning correctly and has the ability to make reliable predictions. The second part of the project will investigate more directly the role of each of the alloying additions and therefore enable the design of new alloy compositions or investigate the potential property variation through an heterogeneous product form.

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