The generalized pseudopotential theory (GPT) is a powerful method for deriving real-space transferable interatomic potentials. Using a coarse-grained electronic structure, one can explicitly calculate the pair ion-ion and multi-ion interactions in simple and transition metals. Whilst successful in determining bulk properties, in central force metals the GPT fails to describe crystal defects for which there is a significant local volume change. A previous paper [PhysRevLett.66.3036 (1991)] found that by allowing the GPT total energy to depend upon some spatially-averaged local electron density, the energetics of vacancies and surfaces could be calculated within experimental ranges. In this paper, we develop the formalism further by explicitly calculating the forces and stress tensor associated with this total energy. We call this scheme the adaptive GPT (aGPT) and it is capable of both molecular dynamics and molecular statics. We apply the aGPT to vacancy formation, divacancy binding and stacking faults in hcp Mg. We also calculate the local electron density corrections to the bulk elastic constants and phonon dispersion for which there is refinement over the baseline GPT treatment.

This discussion session interrogated the current understanding of hydrogen embrittlement mechanisms in steels.This article is part of the themed issue 'The challenges of hydrogen and metals'.

This session concerned the political, economic and environmental impact on the hydrogen economy due to hydrogen embrittlement.This article is part of the themed issue 'The challenges of hydrogen and metals'.

We propose an extension of the axial next nearest neighbour Ising (ANNNI) model to a general number of interactions between spins. We apply this to the calculation of stacking fault energies in magnesium—particularly challenging due to the long-ranged screening of the pseudopotential by the free electron gas. We employ both density functional theory (DFT) using highest possible precision, and generalized pseudopotential theory (GPT) in the form of an analytic, long ranged, oscillating pair potential. At the level of first neighbours, the Ising model is reasonably accurate, but higher order terms are required. In fact, our ‘ AN N NI model’ is slow to converge—an inevitable feature of the free electron-like electronic structure. In consequence, the convergence and internal consistency of the AN N NI model is problematic within the most precise implementation of DFT. The GPT shows the convergence and internal consistency of the DFT bandstructure approach with electron temperature, but does not lead to loss of precision. The GPT is as accurate as a full implementation of DFT but carries the additional benefit that damping of the oscillations in the AN N NI model parameters are achieved without entailing error in stacking fault energies. We trace this to the logarithmic singularity of the Lindhard function.

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