Phase Stability under High-Pressure in two Precipitation Strengthened Alloys

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The effect of hydrostatic pressure on the stability of precipitates in the Al–Li and Cu–Be alloy systems has been examined using a first-principles method. The solid-phase portion of the Cu–Be and Al–Li phase diagrams has been computed from first-principles. In the case of Cu–Be no adequate description of the thermodynamics could be obtained, and consequently no realistic phase diagram could not be computed. However, an analysis of a Calphad type calculation indicates why the current method fails. For Al–Li a good cluster expansion could be obtained and the computed zero pressure phase diagram exhibited excellent agreement with the experimental data. A high pressure phase diagram was computed as well. It is predicted that phase equilibria in the Al–Li system are little affected by compression. Compression does not affect the Al–Al3Li metastable phase equilibria but the calculated equilibrium isothermal solubility of Li in Al is decreased, in agreement with recent measurements.

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