Ab initio calculated dynamic structural factors and optical properties of beryllium along the Hugoniot

Wei-Jie Li; Jie Zhou; Zi Li; Yunliang Zhu; Han-Dong Hu; Hao Ma; Zhe Ma; Cong Wang; Ping Zhang

doi:10.1063/5.0153547

journal article·2023-08-01Open access

Ab initio calculated dynamic structural factors and optical properties of beryllium along the Hugoniot

Wei-Jie Li, Jie Zhou, Zi Li, Yunliang Zhu, Han-Dong Hu, Hao Ma, Zhe Ma, Cong Wang, Ping Zhang

AIP Advances· Volume 13· Issue 8

Publisher page Open full text

Source abstract

Abstract

Beryllium is an ablator material used in inertial-confinement fusion and hypervelocity impact studies. The thermoelastic properties, structural factors, and optical properties of beryllium are important in these studies. In this paper, the static structural factors, ion–ion dynamic structural factors, adiabatic velocity, and optical properties of beryllium along the Hugoniot were calculated by ab initio simulations. The static structural factors show that beryllium atoms were randomly distributed. The dynamic structural factors extracted the dispersion relation for collective excitation via the scattering function. By collecting the peak position of the dynamic structural factors, the dispersion relation and adiabatic sound velocity were derived by definition. Using the calculated equation of state, the thermoelastic properties and adiabatic sound velocity have been derived. The two calculated methods for adiabatic sound velocity were verified to be equivalent.

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Research context

OpenAlex topics: High-pressure geophysics and materials · Laser-Plasma Interactions and Diagnostics · Fusion materials and technologies

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Intelligent Science and Technology Academy Limited of CASIC 1 , Beijing 100141, People’s Republic of China

Scientific Research Key Laboratory of Aerospace Defence Intelligent Systems and Technology 2 , Beijing 100141, People’s Republic of China

Institute of Applied Physics and Computational Mathematics 3 , Beijing 100088, People’s Republic of China

Tianfu Innovation Energy Establishment 4 , Chengdu 610213, China

School of Aeronautics and Astronautics, Shanghai Jiao Tong University 5 , Shanghai 200240, People’s Republic of China

School of Mechanical and Electric Engineering, Sanming University 6 , Sanming 365004, Fujian Province, China

Center for Applied Physics and Technology, Peking University 7 , Beijing 100871, People’s Republic of China

Funding

National Natural Science Foundation of China · The Fund of Key Laboratory of Computational Physics

References (26)

Show source-provided references

1. Sound velocity, shear modulus, and shock melting of beryllium along the Hugoniot10.1103/physrevb.100.054107 ↗

2. Dynamic structure factor S(k, ω) of beryllium by x-ray inelastic scattering experiments10.1103/physrevb.32.3556 ↗

3. Multiphase equation of state and thermoelastic data for polycrystalline beryllium10.1063/12.0000902 ↗

4. Inelastic x-ray scattering from polycrystalline materials at low momentum transfer10.1103/physrevb.75.064106 ↗

5. Self-diffusion coefficient and sound velocity of Fe-Ni-O fluid: Implications for the stratification of Earth’s outer core10.1016/j.pepi.2023.106983 ↗

6. Equations of state and transport properties of warm dense beryllium: A quantum molecular dynamics study10.1103/physreve.87.043105 ↗

7. Quantum molecular dynamics study of expanded beryllium: Evolution from warm dense matter to atomic fluid10.1038/srep05898 ↗

8. Electrical and optical properties of warm dense beryllium along the principal Hugoniot10.1063/1.4931068 ↗

9. Temperature and compression effects on electron heat capacity and electron-phonon coupling in aluminum and beryllium: Insights from ab initio simulations10.1063/1.4935843 ↗

10. Premelting hcp to bcc transition in beryllium10.1103/physrevlett.118.145702 ↗

11. High-pressure phase diagram of beryllium from ab initio free-energy calculations10.1103/physrevb.104.014103 ↗

12. Dynamic structure factor in warm dense beryllium10.1088/1367-2630/14/5/055020 ↗

13. Pair potentials for warm dense matter and their application to x-ray Thomson scattering in aluminum and beryllium10.1103/physreve.94.053211 ↗

14. 2006

15. Orbital-free density-functional theory simulations of the dynamic structure factor of warm dense aluminum10.1103/physrevlett.111.175002 ↗

16. Ab initio simulations for the ion-ion structure factor of warm dense aluminum10.1103/physrevlett.112.145007 ↗

17. Elasticity and constitution of the Earth’s interior10.1029/jz057i002p00227 ↗

18. VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code10.1016/j.cpc.2021.108033 ↗

19. Ab initio molecular dynamics for liquid metals10.1103/physrevb.47.558 ↗

20. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/physrevb.54.11169 ↗

21. Projector augmented-wave method10.1103/physrevb.50.17953 ↗

22. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/physrevb.59.1758 ↗

23. Generalized gradient approximation made simple10.1103/physrevlett.77.3865 ↗

24. Ab initio calculation of the ion feature in x-ray Thomson scattering10.1103/physreve.92.013103 ↗

25. Dynamic structure factor: An introduction10.1515/zna-1993-1-244 ↗

26. SpectraPlot.com: Integrated spectroscopic modeling of atomic and molecular gases10.1016/j.jqsrt.2017.06.007 ↗