3D Hybrid Atomistic Modeling of β″ in Al-Mg-Si: Putting the Full Coherency of a Needle Shaped Precipitate to the Test

Abstract

A key input of a truly predictive integrated computational materials engineering (ICME) scheme for an age hardenable Al alloy is the formation enthalpies — including interfacial and strain contributions — for the main hardening precipitate(s). The basic desire to compute these numbers with ab initio methods for essentially all relevant precipitate sizes continues to face limitations in the context of the associated requirements for the model system extensions. These obstacles manifest themselves in particular when considering a density functional theory framework based description of the full precipitate-host lattice interface — needed in order to incorporate accurately electronic interactions as well as the strain evolution along high misfit directions. Recent work within our group has made it possible to carry out this interface modeling for a fully coherent precipitate at a comparatively weak level of approximation. We describe here our first attempts to employ this scheme for 3D hybrid modeling of fully coherent needle-shaped β″, the main hardening phase in the Al-Mg-Si alloy system. Examining a physically sized precipitate, we found this structure to fully adapt to the host lattice along its main growth (needle) direction, with the cell dimensions in the precipitate cross-section falling non-negligibly below the experimental values for both compositions (Mg5Si6, Mg5Al2Si4) tested. Further, the theoretical value of 107.8° for the β″-Mg5Si6 monoclinic angle βP is markedly off the experimental value of 105.3°±0.5°, potentially supporting the presence of non-negligible amounts of Al in the β″ phase.