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

Order Description
Project Details
Title: Atoms to Engines: Modelling New and Existing Al-alloys using Atomic Scale Simulations

Aim: Investigate the potential of advanced atomic scale simulation to predict from first principles the mechanical and thermophysical properties of a range of important commercial Al-alloy compositions using recently developed atomistic models

Summary:
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.

References
Jelinek B, Groh S, Horstemeyer MF, Houze J, Kim SG, Wagner GJ, et al. Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys. Phys Rev B Cond. Matter. American Physical Society; 2012;85: 245102.

Objectives
a) Demonstrate thermal expansivity and elastic properties of Al and Al-7051 are in agreement with previously published work.
b) Extend initial work to range of different alloy chemistries for which thermophysical and mechanical data is easily available
c) Investigate stacking fault energy as a function of alloy composition
d) Investigate dislocation mobility as a function of alloy composition
e) Predict variation in mechanical properties for a typically segregated Al-alloy casting
Deliverables
· Report summarising output from objectives (a)-(e)
· Lammps code and data files