First-Principles Study on the Multiphase Equation of State of Tin

CHEN Kaile; WANG Yuechao; XU Yuanji; LIU Yu; XIAN Jiawei; WANG Lifang; JIAN Dan; LIU Haifeng; SONG Haifeng

doi:10.11858/gywlxb.20251054

Article Contents

Chinese Journal of High Pressure Physics > 2026 > Corrected proof

CHEN Kaile, WANG Yuechao, XU Yuanji, LIU Yu, XIAN Jiawei, WANG Lifang, JIAN Dan, LIU Haifeng, SONG Haifeng. First-Principles Study on the Multiphase Equation of State of Tin[J]. Chinese Journal of High Pressure Physics. doi: 10.11858/gywlxb.20251054

Citation:

CHEN Kaile, WANG Yuechao, XU Yuanji, LIU Yu, XIAN Jiawei, WANG Lifang, JIAN Dan, LIU Haifeng, SONG Haifeng. First-Principles Study on the Multiphase Equation of State of Tin[J]. Chinese Journal of High Pressure Physics. doi: 10.11858/gywlxb.20251054

Citation:

CHEN Kaile, WANG Yuechao, XU Yuanji, LIU Yu, XIAN Jiawei, WANG Lifang, JIAN Dan, LIU Haifeng, SONG Haifeng. First-Principles Study on the Multiphase Equation of State of Tin[J]. Chinese Journal of High Pressure Physics. doi: 10.11858/gywlxb.20251054

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First-Principles Study on the Multiphase Equation of State of Tin

doi: 10.11858/gywlxb.20251054

CHEN Kaile^1
,,
WANG Yuechao¹,
XU Yuanji^{2,*
,
,},
LIU Yu^{1,*
,
,},
XIAN Jiawei¹,
WANG Lifang¹,
JIAN Dan³,
LIU Haifeng¹,
SONG Haifeng¹

1.
National Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
2.
Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083, China
3.
Science and Technology on Surface Physics and Chemistry Laboratory, Institute of Materials, China Academy of Engineering Physics, Mianyang 621908, Sichuan, China

Received Date: 20 Mar 2025
Rev Recd Date: 08 Apr 2025
Accepted Date: 08 Sep 2025

Available Online: 23 Apr 2025

Abstract

Abstract

Metallic tin is a focal point in high-pressure physics research and a critical material of strategic importance in defense-related technologies. Due to the rich physical phases of tin, it is crucial to study the multiphase equation of state and phase boundaries of tin, whether in basic research or industrial applications. This work systematically investigates the high-temperature and high-pressure multiphase equation of state (EOS), phase boundaries, elastic modulus, sound velocities, and Hugoniot curves of tin using density functional theory (DFT) combined with the mean-field potential (MFP) method. The results not only provide the multiphase EOS of tin under extreme conditions but also demonstrate good agreement with experimental data for the β-γ phase boundary and ambient-pressure sound velocities of β-Sn. Furthermore, this study evaluates the effects of different density functionals (LDA, PBEsol, and SCAN) on the high-pressure EOS. The LDA and PBEsol functionals show superior consistency with experimental Hugoniot curves and ambient-pressure elastic moduli, while the SCAN functional exhibits larger deviations in phase boundary predictions but achieves closer agreement with experimental ambient-pressure sound velocities for β-Sn.
- multiphase equation of state,
- elastic modulus,
- first-principles calculations,
- mean-field potential

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References

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First-Principles Study on the Multiphase Equation of State of Tin

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