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Journal of Materials Science

, Volume 55, Issue 1, pp 218–236 | Cite as

Extreme negative mechanical phenomena in the zinc and cadmium anhydrous metal oxalates and lead oxalate dihydrate

  • Francisco ColmeneroEmail author
  • Vicente Timón
Computation & theory
  • 40 Downloads

Abstract

The crystal structures and elastic properties of the anhydrous zinc and cadmium oxalates and lead oxalate dihydrate are determined using rigorous first-principles solid-state methods. The three materials are shown to display negative Poisson’s ratios (NPR) and to exhibit the negative linear compressibility (NLC) phenomenon. Anhydrous zinc and cadmium oxalates display NLC for a very wide range of external pressures applied in the direction of minimum compressibility in the ranges − 1.3 to 5.5 GPa and − 1.2 to 2.7 GPa, respectively. The increase of volume in both materials is substantial for pressures larger than 3.6 and 1.8 GPa, and the compressibilities become − 70.1 and − 67.0 TPa−1 for pressures of 5.2 and 2.6 GPa, respectively. The increase of volume is so drastic that these materials become unstable for pressures larger than 5.5 and 2.7 GPa. Lead oxalate dihydrate also displays NLC along the direction of minimum Poisson’s ratio for negative pressures in the range − 0.05 to − 0.08 GPa and undergoes a pressure-induced phase transition for relatively low external pressures of the order of 0.1 GPa. The presence of NPR and NLC phenomena in these three materials together with the previous finding of these phenomena for silver oxalate strongly suggests that other metal oxalate materials could also exhibit an extremely anomalous mechanical behavior.

Notes

Acknowledgements

Supercomputer time by the CTI-CSIC center is greatly acknowledged. One of the authors (VT) was supported by the Ministry of Science, Innovation and Universities within the Project FIS2016-77726-C3-1-P.

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

Supplementary material

10853_2019_4041_MOESM1_ESM.docx (57 kb)
Supplementary material 1 (DOCX 56 kb)
10853_2019_4041_MOESM2_ESM.cif (2 kb)
Supplementary material 2 (CIF 1 kb)
10853_2019_4041_MOESM3_ESM.cif (2 kb)
Supplementary material 3 (CIF 1 kb)

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© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of Molecular PhysicsInstituto de Estructura de la Materia (IEM-CSIC)MadridSpain

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