Structural Stability and Shock Decomposition of UH<sub>3</sub> at High Temperature and High Pressure

WANG Yufeng; HAO Long; WU Fengchao; GENG Huayun; LI Jun

doi:10.11858/gywlxb.20240709

Volume 38 Issue 3

Jun 2024

Turn off MathJax

Article Contents

Chinese Journal of High Pressure Physics > 2024 > 38(3): 030108.

WANG Yufeng, HAO Long, WU Fengchao, GENG Huayun, LI Jun. Structural Stability and Shock Decomposition of UH3 at High Temperature and High Pressure[J]. Chinese Journal of High Pressure Physics, 2024, 38(3): 030108. doi: 10.11858/gywlxb.20240709

Citation:

WANG Yufeng, HAO Long, WU Fengchao, GENG Huayun, LI Jun. Structural Stability and Shock Decomposition of UH₃ at High Temperature and High Pressure[J]. Chinese Journal of High Pressure Physics, 2024, 38(3): 030108. doi: 10.11858/gywlxb.20240709

Citation:

PDF( 2472 KB)

Structural Stability and Shock Decomposition of UH₃ at High Temperature and High Pressure

doi: 10.11858/gywlxb.20240709

National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621999, Sichuan, China

Received Date: 13 Jan 2024
Rev Recd Date: 19 Mar 2024

Available Online: 07 May 2024

Issue Publish Date: 03 Jun 2024

Abstract

Abstract

Using statistical physical model, the equation of state of UH₃ crystal and its chemical decomposition products were constructed in this paper. The phase diagram of UH₃ at high temperature and high pressure was obtained by Gibbs free energy comparison, and the shock compression properties of UH₃ with different initial densities were investigated. The results show that the chemical decomposition of UH₃ crystals occurs at about 74.0 GPa under isothermal compression. Increasing the temperature promotes the chemical decomposition, but the influence of pressure on the chemical decomposition of UH₃ is non-monotonic. Solid UH₃ decomposes at 35–50 GPa under shock compression, and the chemical decomposition process is accompanied by obvious volume collapse, therefore, the Hugoniot of UH₃ decomposition products lies below the isotherm, which is an abnormal phenomenon in comparison with ordinary metals or compounds. Moreover, the decomposition pressure of UH₃ decreases with the increase of initial porosity. When the initial porosity is about 1.5, the decomposition products of UH₃ are more difficult to compress than UH₃ in crystal phase, thus showing a phenomenon similar to the abnormal expansion of large porosity materials under shock compression. These results enrich our understanding of dynamical compression behavior of UH₃, and can serve as theoretical basis for further research on physical and chemical properties of actinide metal hydrides at high temperature and high pressure.
- UH₃,
- hydride,
- equation of state,
- high temperature and high pressure,
- structural stability,
- chemical decomposition

FullText(HTML)

References(41)

References

[1]	SOUTER P F, KUSHTO G P, ANDREWS L, et al. Experimental and theoretical evidence for the formation of several uranium hydride molecules [J]. Journal of the American Chemical Society, 1997, 119(7): 1682–1687. doi: 10.1021/ja9630809
[2]	BANOS A, HARKER N J, SCOTT T B. A review of uranium corrosion by hydrogen and the formation of uranium hydride [J]. Corrosion Science, 2018, 136: 129–147. doi: 10.1016/j.corsci.2018.03.002
[3]	LE GUYADEC F, GÉNIN X, BAYLE J P, et al. Pyrophoric behaviour of uranium hydride and uranium powders [J]. Journal of Nuclear Materials, 2010, 396(2/3): 294–302. doi: 10.1016/j.jnucmat.2009.11.007
[4]	BLOCH J, MINTZ M H. Kinetics and mechanisms of metal hydrides formation: a review [J]. Journal of Alloys and Compounds, 1997, 253/254: 529–541. doi: 10.1016/S0925-8388(96)03070-8
[5]	DROZDOV A P, KONG P P, MINKOV V S, et al. Superconductivity at 250 K in lanthanum hydride under high pressures [J]. Nature, 2019, 569(7757): 528–531. doi: 10.1038/s41586-019-1201-8
[6]	KONG P P, MINKOV V S, KUZOVNIKOV M A, et al. Superconductivity up to 243 K in the yttrium-hydrogen system under high pressure [J]. Nature Communications, 2021, 12(1): 5075. doi: 10.1038/s41467-021-25372-2
[7]	KRUGLOV I A, KVASHNIN A G, GONCHAROV A F, et al. Uranium polyhydrides at moderate pressures: prediction, synthesis, and expected superconductivity [J]. Science Advances, 2018, 4(10): eaat9776. doi: 10.1126/sciadv.aat9776
[8]	GUIGUE B, MARIZY A, LOUBEYRE P. Synthesis of UH₇ and UH₈ superhydrides: additive-volume alloys of uranium and atomic metal hydrogen down to 35 GPa [J]. Physical Review B, 2020, 102(1): 014107. doi: 10.1103/PhysRevB.102.014107
[9]	KÝVALA L, HAVELA L, KADZIELAWA A P, et al. Electrons and phonons in uranium hydrides: effects of polar bonding [J]. Journal of Nuclear Materials, 2022, 567: 153817. doi: 10.1016/j.jnucmat.2022.153817
[10]	WANG X H, LI M L, ZHENG F W, et al. Crystal structure prediction of uranium hydrides at high pressure: a new hydrogen-rich phase [J]. Physics Letters A, 2018, 382(40): 2959–2964. doi: 10.1016/j.physleta.2018.06.040
[11]	LIU M, SHI Y P, LIU M F, et al. First-principles comprehensive study of electronic and mechanical properties of novel uranium hydrides at different pressures [J]. Progress in Natural Science: Materials International, 2020, 30(2): 251–259. doi: 10.1016/j.pnsc.2020.01.019
[12]	MARSH S P. LASL shock Hugoniot data [M]. Berkeley: University of California Press, 1980.
[13]	SYONO Y, KUSABA K, FUKUOKA K, et al. Shock compression of V₂H and V₂D to 135 GPa and anomalous decompression behavior [J]. Physical Review B, 1984, 29(12): 6520–6524. doi: 10.1103/PhysRevB.29.6520
[14]	TAGUCHI H, FUKAI Y, ATOU T, et al. Shock compression of NbH_0.75 and TaH_0.50: universal compression behavior of hydrogen in metallic environments [J]. Physical Review B, 1994, 49(5): 3025–3029. doi: 10.1103/physrevb.49.3025
[15]	GOLUBKOV A N, GUDARENKO L F, ZHERNOKLETOV M V, et al. Shock compression of vanadium hydrides and deuterides with different concentrations of gas atoms [J]. Combustion, Explosion, and Shock Waves, 2017, 53(3): 309–318. doi: 10.1134/S001050821703008X
[16]	GOLUBKOV A N, GUDARENKO L F, ZHERNOKLETOV M V, et al. Shock compression of titanium hydride and titanium, tantalum, and zirconium deuterides [J]. Combustion, Explosion, and Shock Waves, 2021, 57(4): 479–486. doi: 10.1134/S0010508221040110
[17]	TAYLOR C D, LOOKMAN T, LILLARD R S. Ab initio calculations of the uranium-hydrogen system: thermodynamics, hydrogen saturation of α-U and phase-transformation to UH₃ [J]. Acta Materialia, 2010, 58(3): 1045–1055. doi: 10.1016/j.actamat.2009.10.021
[18]	FILANOVICH A N, POVZNER A A. Modeling of unusual lattice properties of superconducting PuCoIn₅ based on ab initio calculation [J]. Physica B: Condensed Matter, 2019, 575: 411693. doi: 10.1016/j.physb.2019.411693
[19]	SJOSTROM T, CROCKETT S, RUDIN S. Multiphase aluminum equations of state via density functional theory [J]. Physical Review B, 2016, 94(14): 144101. doi: 10.1103/PhysRevB.94.144101
[20]	吴强, 经福谦, 李欣竹. 零温物态方程输入参数B_0K、 ${B'_{{\mathrm{0K}}} }$ 和ρ_0K的确定 [J]. 高压物理学报, 2005, 19(2): 97–104. doi: 10.11858/gywlxb.2005.02.001 WU Q, JING F Q, LI X Z. Determination of the input parameters B_0K、 ${B'_{{\mathrm{0K}}} }$ 、ρ_0K for 0 K universal isothermal equation of state [J]. Chinese Journal of High Pressure Physics, 2005, 19(2): 97–104. doi: 10.11858/gywlxb.2005.02.001
[21]	OLSSON P A T, BLOMQVIST J, BJERKÉN C, et al. Ab initio thermodynamics investigation of titanium hydrides [J]. Computational Materials Science, 2015, 97: 263–275. doi: 10.1016/j.commatsci.2014.10.029
[22]	NEKRASOV I, OVCHINIKOV S. Hydrides under high pressure [J]. Journal of Superconductivity and Novel Magnetism, 2022, 35(4): 959–963. doi: 10.1007/s10948-021-06087-3
[23]	SALKE N P, ESFAHANI M M D, ZHANG Y J, et al. Synthesis of clathrate cerium superhydride CeH₉ at 80–100 GPa with atomic hydrogen sublattice [J]. Nature Communications, 2019, 10(1): 4453. doi: 10.1038/s41467-019-12326-y
[24]	ZHANG L, ZHAO Y H, SONG H Z, et al. Initial decomposition mechanisms and the inverse effects of temperature and P_H2 on the thermodynamics stability of UH₃ [J]. Physical Chemistry Chemical Physics, 2023, 23(17): 12515–12521. doi: 10.1039/D2CP05931B
[25]	GROVER R. Liquid metal equation of state based on scaling [J]. The Journal of Chemical Physics, 1971, 55(7): 3435–3441. doi: 10.1063/1.1676596
[26]	ROSS M, REE F H, YOUNG D A. The equation of state of molecular hydrogen at very high density [J]. The Journal of Chemical Physics, 1983, 79(3): 1487–1494. doi: 10.1063/1.445939
[27]	ZHANG T T, WANG Y C, XIAN J W, et al. Effect of the projector augmented wave potentials on the simulation of thermodynamic properties of vanadium [J]. Matter and Radiation at Extremes, 2021, 6(6): 068401. doi: 10.1063/5.0059360
[28]	LIU H F, SONG H F, ZHANG Q L, et al. Validation for equation of state in wide regime: copper as prototype [J]. Matter and Radiation at Extremes, 2016, 1(2): 123–131. doi: 10.1016/j.mre.2016.03.002
[29]	LI Q, LIU H F, ZHANG G M, et al. The thermodynamical instability induced by pressure ionization in fluid helium [J]. Physics of Plasmas, 2016, 23(11): 112709. doi: 10.1063/1.4968828
[30]	DEWAELE A, BOUCHET J, OCCELLI F, et al. Refinement of the equation of state of α-uranium [J]. Physical Review B, 2013, 88(13): 134202. doi: 10.1103/PhysRevB.88.134202
[31]	JI C, LI B, LIU W J, et al. Ultrahigh-pressure isostructural electronic transitions in hydrogen [J]. Nature, 2019, 573(7775): 558–562. doi: 10.1038/s41586-019-1565-9
[32]	YOO C S, AKELLA J, MORIARTY J A. High-pressure melting temperatures of uranium: laser-heating experiments and theoretical calculations [J]. Physical Review B, 1993, 48(21): 15529–15534. doi: 10.1103/physrevb.48.15529
[33]	MINEEV V N, FUNTIKOV A I. Measurements of the viscosity of iron and uranium under shock compression [J]. High Temperature, 2006, 44(6): 941–949. doi: 10.1007/s10740-006-0113-0
[34]	PANKRATOV D G, YAKUNIN A K, POPTSOV A G, et al. Sound velocity in natural shock-compressed uranium in a pressure range of 20–260 GPa [J]. Combustion, Explosion, and Shock Waves, 2021, 57(6): 746–750. doi: 10.1134/S0010508221060149
[35]	DUFFY T S, VOS W L, ZHA C S, et al. Sound velocities in dense hydrogen and the interior of Jupiter [J]. Science, 1994, 263(5153): 1590–1593. doi: 10.1126/science.263.5153.1590
[36]	FREIMAN Y A, GRECHNEV A, TRETYAK S M, et al. Sound velocities in solid hydrogen under pressure [J]. Low Temperature Physics, 2013, 39(5): 423–426. doi: 10.1063/1.4807043
[37]	WU J F, WANG Y C, LIU Y, et al. First-principles study on the electronic structure transition of β-UH₃ under high pressure [J]. Matter and Radiation at Extremes, 2022, 7(5): 058402. doi: 10.1063/5.0091969
[38]	ABRAHAM B M, FLOTOW H E. The heats of formation of uranium hydride, uranium deuteride and uranium tritide at 25 ℃ [J]. Journal of the American Chemical Society, 1955, 77(6): 1446–1448. doi: 10.1021/ja01611a013
[39]	GENG H Y, WU Q, TAN H, et al. Extension of the Wu-Jing equation of state for highly porous materials: thermoelectron based theoretical model [J]. Journal of Applied Physics, 2002, 92(10): 5924–5929. doi: 10.1063/1.1516619
[40]	GENG H Y, WU Q, TAN H, et al. Extension of the Wu-Jing equation of state for highly porous materials: calculations to validate and compare the thermoelectron model [J]. Journal of Applied Physics, 2002, 92(10): 5917–5923. doi: 10.1063/1.1516618
[41]	KENT P R C, KOTLIAR G. Toward a predictive theory of correlated materials [J]. Science, 2018, 361(6400): 348–354. doi: 10.1126/science.aat5975

Relative Articles

Supplements(0)

Cited By

Proportional views

Proportional views

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Figures(8) / Tables(1)

Get Citation

PDF

XML

Article Metrics

Article views(143) PDF downloads(23)

Structural Stability and Shock Decomposition of UH₃ at High Temperature and High Pressure

doi: 10.11858/gywlxb.20240709

Abstract

References

Proportional views

Catalog

通讯作者: 陈斌, bchen63@163.com

Article Metrics

Proportional views

Related

Structural Stability and Shock Decomposition of UH3 at High Temperature and High Pressure

doi: 10.11858/gywlxb.20240709

Abstract

References

Proportional views

Catalog

通讯作者: 陈斌, bchen63@163.com

Article Metrics

Proportional views

Related

Export File

Citation

Format

Content

Structural Stability and Shock Decomposition of UH₃ at High Temperature and High Pressure