First-principles prediction of shock Hugoniot curves of boron, aluminum, and silicon from stochastic density functional theory

Chen Tao; Liu Qianrui; Gao Chang; Chen Mohan

doi:10.1063/5.0266082

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Chen Tao, Liu Qianrui, Gao Chang, Chen Mohan. First-principles prediction of shock Hugoniot curves of boron, aluminum, and silicon from stochastic density functional theory[J]. Matter and Radiation at Extremes, 2025, 10(5): 057601. doi: 10.1063/5.0266082

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Chen Tao, Liu Qianrui, Gao Chang, Chen Mohan. First-principles prediction of shock Hugoniot curves of boron, aluminum, and silicon from stochastic density functional theory[J]. Matter and Radiation at Extremes, 2025, 10(5): 057601. doi: 10.1063/5.0266082

Citation:

Chen Tao, Liu Qianrui, Gao Chang, Chen Mohan. First-principles prediction of shock Hugoniot curves of boron, aluminum, and silicon from stochastic density functional theory[J]. Matter and Radiation at Extremes, 2025, 10(5): 057601. doi: 10.1063/5.0266082

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First-principles prediction of shock Hugoniot curves of boron, aluminum, and silicon from stochastic density functional theory

doi: 10.1063/5.0266082

Chen Tao^1
,,
Liu Qianrui^1
,,
Gao Chang^2
,,
Chen Mohan^{1, 3
,
,
,}

1.
HEDPS, CAPT, College of Engineering and School of Physics, Peking University, Beijing 100871, People’s Republic of China
2.
School of Physics and Mechanics, Wuhan University of Technology, Wuhan, Hubei 430070, People’s Republic of China
3.
AI for Science Institute, Beijing 100080, People’s Republic of China

More Information

Corresponding author: a)Author to whom correspondence should be addressed: mohanchen@pku.edu.cn
Received Date: 2025-02-17
Accepted Date: 2025-07-01

Available Online: 2025-11-28

Publish Date: 2025-09-01

Abstract

Abstract

By adopting stochastic density functional theory (SDFT) and mixed stochastic–deterministic density functional theory (MDFT) methods, we perform first-principles calculations to predict the shock Hugoniot curves of boron (pressure P = 7.9 × 10³–1.6 × 10⁶ GPa and temperature T = 25–2800 eV), silicon (P = 2.6 × 10³–7.9 × 10⁵ GPa and T = 21.5–1393 eV), and aluminum (P = 5.2 × 10³–9.0 × 10⁵ GPa and T = 25–1393 eV) over wide ranges of pressure and temperature. In particular, we systematically investigate the impact of different cutoff radii in norm-conserving pseudopotentials on the calculated properties at elevated temperatures, such as pressure, ionization energy, and equation of state. By comparing the SDFT and MDFT results with those of other first-principles methods, such as extended first-principles molecular dynamics and path integral Monte Carlo methods, we find that the SDFT and MDFT methods show satisfactory precision, which advances our understanding of first-principles methods when applied to studies of matter at extremely high pressures and temperatures.

The authors have no conflicts to disclose.
Conflict of Interest
Tao Chen: Conceptualization (equal); Data curation (equal); Formal analysis (equal); Investigation (equal); Methodology (equal); Software (equal); Validation (equal); Visualization (equal); Writing – original draft (equal); Writing – review & editing (equal). Qianrui Liu: Formal analysis (equal); Software (equal); Writing – review & editing (equal). Chang Gao: Formal analysis (equal); Funding acquisition (equal); Methodology (equal); Writing – review & editing (equal). Mohan Chen: Conceptualization (equal); Data curation (equal); Formal analysis (equal); Funding acquisition (equal); Investigation (equal); Methodology (equal); Project administration (equal); Resources (equal); Software (equal); Supervision (equal); Writing – review & editing (equal).
Author Contributions
The data supporting this study's findings are available from the corresponding author upon reasonable request.

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References(108)

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