Superconducting and dynamically stable polymorphs of elemental calcium predicted under high pressure

doi:10.1088/1674-1056/ae27b7

中国物理B ›› 2026, Vol. 35 ›› Issue (5): 57102-057102.doi: 10.1088/1674-1056/ae27b7

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

收稿日期:2025-10-31 修回日期:2025-11-30 接受日期:2025-12-04 发布日期:2026-05-11
通讯作者: Yansun Yao E-mail:yansun.yao@usask.ca
基金资助:
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).

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

Received:2025-10-31 Revised:2025-11-30 Accepted:2025-12-04 Published:2026-05-11
Contact: Yansun Yao E-mail:yansun.yao@usask.ca
Supported by:
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).

1. 057102.pdf(105KB)

摘要/Abstract

摘要： 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.

关键词: crystal structure prediction, phase changes, high pressure, material science, superconductivity

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.

Key words: crystal structure prediction, phase changes, high pressure, material science, superconductivity

中图分类号: (Alkali and alkaline earth metals)

71.20.Dg

71.20.-b (Electron density of states and band structure of crystalline solids) 74.62.Fj (Effects of pressure) 61.50.Ks (Crystallographic aspects of phase transformations; pressure effects)

Akinwumi Akinpelu and Yansun Yao. Superconducting and dynamically stable polymorphs of elemental calcium predicted under high pressure[J]. 中国物理B, 2026, 35(5): 57102-057102.

Akinwumi Akinpelu and Yansun Yao. Superconducting and dynamically stable polymorphs of elemental calcium predicted under high pressure[J]. Chin. Phys. B, 2026, 35(5): 57102-057102.

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Superconducting and dynamically stable polymorphs of elemental calcium predicted under high pressure

Superconducting and dynamically stable polymorphs of elemental calcium predicted under high pressure

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