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Ab initio compressibility of metastable low albite: revealing a lambda-type singularity at pressures of the Earth’s upper mantle

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Abstract

The elastic behavior of low albite is investigated ab initio under hydrostatic pressure up to 16 GPa. Our calculations complement and extend previous studies confirming a highly anisotropic character of the feldspar cell compression and, more importantly, revealing a clear change of all structure deformation trends around 8–9 GPa pressure. We correlate this change to the trend of the bulk modulus of low albite as a function of pressure, which we compute in different and independent ways using (1) the Birch–Murnaghan equation of state, (2) the analytical Voigt–Reuss–Hill averaging scheme of calculated elastic constants, and (3) a pressure–volume numerical differentiation procedure. The latter, in particular, uncovers a singularity in the bulk modulus between 8 and 9 GPa pressure which is evocative of a \(\lambda\)-type critical point. We find that the same behavior emerges when comparing with pressure–volume datasets from the experimental literature, where it has been so far overlooked due to the misleading use of a fourth-order Birch–Murnaghan equation of state. Indeed, we show that the equation of state must be extended up to at least the sixth power of the Eulerian strain to approximate the complex elastic behavior of feldspars. The low albite structure softens under increasing pressure between 5 and 8 GPa, as a result of the initiation of auxiliary compression mechanisms—notably, the squeezing of the crankshaft chains along b—and then abruptly resumes a stiffening trend in association with a displacive transformation of the O–O pair interactions. Whether this is an isosymmetric phase transition or a supercritical crossover, it suggests a compatibility with seismological profiles indicating a low wave-velocity anomaly in correspondence of the upper portion of the subducting Pacific plate and the disappearance of such anomaly at greater depths, assuming the alkali feldspar survives as a metastable phase. The data and methodology described here can enable the exploration of important, potentially overlooked features in other minerals, and inspire future high-pressure research in mineral physics.

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Acknowledgements

This work, partially undertaken within the framework of CALSIMLAB, was supported by the public Grant ANR-11-LABX-0037-01 overseen by the French National Research Agency (ANR) as part of the “Investissements d’Avenir” program (reference: ANR-11-IDEX-0004-02). It was granted access to the high-performance computing resources (HPC) resources of The Institute for scientific Computing and Simulation financed by Region Île de France and the project Equip@Meso (reference ANR-10-EQPX-29-01). We also acknowledge PRACE for awarding us access to the Hazel Hen (previously Hornet) supercomputer at GCS@ HLRS, Germany (Proposal 2014102294) and GENCI for access to CINES/IDRIS/TGCC HCP resources via the grant 2019-[A0050810537] (Philippe D’Arco).

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Authors and Affiliations

  1. Advanced Materials Laboratory, Samsung Research America, 10 Wilson Rd., Cambridge, MA, 02138, USA

    Valentina Lacivita

  2. Institut de Mathématiques de Jussieu, Sorbonne Université, UPMC Paris 06, UMR 7586, 4 place Jussieu, 75005, Paris, France

    Valentina Lacivita & Sami Mustapha

  3. Institut des Sciences de la Terre Paris, Sorbonne Université, UPMC Paris 06, UMR 7193, 4 place Jussieu, 75005, Paris, France

    Philippe D’Arco

  4. Université Paris Dauphine, Place du Maréchal de Lattre de Tassigny, 75016, Paris, France

    Daniel F. Bernardes

  5. Dipartimento di Chimica, Università degli Studi di Torino and Nanostructured Interfaces and Surfaces (NIS) Centre of Excellence, Via P. Giuria 7, 10125, Turin, Italy

    Roberto Dovesi & Alessandro Erba

  6. Université de Pau et des Pays de l’Adour, E2S UPPA, CNRS, IPREM, 2 av. président P. Angot, 64053, Pau, France

    Michel Rérat

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  1. Valentina Lacivita
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Lacivita, V., D’Arco, P., Mustapha, S. et al. Ab initio compressibility of metastable low albite: revealing a lambda-type singularity at pressures of the Earth’s upper mantle. Phys Chem Minerals 47, 45 (2020). https://doi.org/10.1007/s00269-020-01110-w

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