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Special Issue:
SPECIAL TOPIC — John Tse: Pioneer in high-pressure materials science
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| SPECIAL TOPIC — John Tse: Pioneer in high-pressure materials science |
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Superconducting and dynamically stable polymorphs of elemental calcium predicted under high pressure |
| Akinwumi Akinpelu and Yansun Yao† |
| Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Saskatchewan, S7N 5E2, Canada |
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Abstract Compressed calcium undergoes successive structural transitions under high pressure. In this study, high-pressure polymorphs of elemental calcium were investigated using a machine-learned interatomic potential combined with a sensible random structure search. Two new energetically favourable and dynamically stable phases were predicted, crystallizing in the $P$-$42_{1}c$ and $P$-$31c$ space groups at high pressure. Both structures are predicted to be metallic and likely exhibit phonon-mediated superconductivity. Using the Allen-Dynes modified McMillan equation, the superconducting critical temperatures ($T_{\rm c}$) were estimated to be 26 K for the $P$-$42_{1}c$ phase at 200 GPa and 31 K for the $P$-$31c$ phase at 250 GPa, which are comparable to the highest experimentally observed $T_{\rm c}$ for calcium (29 K at 216 GPa). These relatively high $T_{\rm c}$ values are attributed to strong electron-phonon coupling between partially occupied d states and moderate-frequency phonon modes. These findings provide further insight into the complex polymorphism and superconductivity of elemental calcium under extreme conditions.
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Received: 31 October 2025
Revised: 30 November 2025
Accepted manuscript online: 04 December 2025
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PACS:
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71.20.Dg
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(Alkali and alkaline earth metals)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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74.62.Fj
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(Effects of pressure)
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61.50.Ks
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(Crystallographic aspects of phase transformations; pressure effects)
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| Fund: Project supported by the Information and Communications Technology group and the High-Performance Computing Training and Research Facilities at the University of Saskatchewan for the use of the Plato cluster computing resource, as well as computing clusters provided by West Grid and Digital Research Alliance of Canada. This project was supported by the Natural Sciences and Engineering Research Council of Canada (NSERC). |
Corresponding Authors:
Yansun Yao
E-mail: yansun.yao@usask.ca
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Cite this article:
Akinwumi Akinpelu and Yansun Yao Superconducting and dynamically stable polymorphs of elemental calcium predicted under high pressure 2026 Chin. Phys. B 35 057102
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