Structural and Electronic Properties of Solid Hydrogen at Non-Hydrostatic Pressures

SONG Xianqi; LIU Chang; LIU Zikai; WANG Jianyun; LI Quan

doi:10.11858/gywlxb.20230720

Volume 37 Issue 5

Nov 2023

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Chinese Journal of High Pressure Physics > 2023 > 37(5): 050102.

SONG Xianqi, LIU Chang, LIU Zikai, WANG Jianyun, LI Quan. Structural and Electronic Properties of Solid Hydrogen at Non-Hydrostatic Pressures[J]. Chinese Journal of High Pressure Physics, 2023, 37(5): 050102. doi: 10.11858/gywlxb.20230720

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SONG Xianqi, LIU Chang, LIU Zikai, WANG Jianyun, LI Quan. Structural and Electronic Properties of Solid Hydrogen at Non-Hydrostatic Pressures[J]. Chinese Journal of High Pressure Physics, 2023, 37(5): 050102. doi: 10.11858/gywlxb.20230720

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Structural and Electronic Properties of Solid Hydrogen at Non-Hydrostatic Pressures

doi: 10.11858/gywlxb.20230720

SONG Xianqi^{1, 2
,},
LIU Chang^{1, 2},
LIU Zikai^{1, 2},
WANG Jianyun^{1, 2,*
,
,},
LI Quan^{1, 2,*
,
,}

1.
Key Laboratory of Material Simulation Methods & Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, Jilin, China
2.
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, Jilin, China

Received Date: 16 Aug 2023
Rev Recd Date: 01 Sep 2023

Available Online: 09 Oct 2023

Issue Publish Date: 07 Nov 2023

Abstract

Abstract

The pressure required for the metallization of solid hydrogen exceeds 400 GPa, thereby presenting a formidable challenge for its experimental preparation and characterization. Here, we systematically explore the structures and properties undergone by solid hydrogen under non-hydrostatic pressure conditions by first-principle calculations. Our findings reveal that solid molecular hydrogen can retain good structural stability under non-hydrostatic pressure conditions, which induces symmetry breaking and charge redistribution within the solid hydrogen lattice, facilitating the transformation of solid molecular hydrogen into metallic and superconducting states at lower pressures (e.g., pressures are lower than 300 GPa). This study proposes a new idea of introducing an anisotropic non-hydrostatic pressure environment for achieving metallic hydrogen at lower pressure.
- non-hydrostatic pressure,
- metallic hydrogen,
- superconductor,
- first-principles calculations

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References(74)

References

[1]	WIGNER E, HUNTINGTON H B. On the possibility of a metallic modification of hydrogen [J]. The Journal of Chemical Physics, 1935, 3(12): 764–770. doi: 10.1063/1.1749590
[2]	ASHCROFT N W. Metallic hydrogen: a high-temperature superconductor? [J]. Physical Review Letters, 1968, 21(26): 1748–1749. doi: 10.1103/PhysRevLett.21.1748
[3]	BALL P. Metallic hydrogen in the spotlight [J]. Nature Materials, 2017, 16(3): 288. doi: 10.1038/nmat4872
[4]	DIAS R P, SILVERA I F. Observation of the Wigner-Huntington transition to metallic hydrogen [J]. Science, 2017, 355(6326): 715–718. doi: 10.1126/science.aal1579
[5]	EREMETS M I, DROZDOV A P, KONG P P, et al. Semimetallic molecular hydrogen at pressure above 350 GPa [J]. Nature Physics, 2019, 15(12): 1246–1249. doi: 10.1038/s41567-019-0646-x
[6]	LOUBEYRE P, OCCELLI F, DUMAS P. Synchrotron infrared spectroscopic evidence of the probable transition to metal hydrogen [J]. Nature, 2020, 577(7792): 631–635. doi: 10.1038/s41586-019-1927-3
[7]	MONACELLI L, ERREA I, CALANDRA M, et al. Black metal hydrogen above 360 GPa driven by proton quantum fluctuations [J]. Nature Physics, 2021, 17(1): 63–67. doi: 10.1038/s41567-020-1009-3
[8]	SONG X Q, LIU C, LI Q, et al. Stress-induced high- T_c superconductivity in solid molecular hydrogen [J]. Proceedings of the National Academy of Sciences of the United States of America, 2022, 119(26): e2122691119. doi: 10.1073/PNAS.2122691119
[9]	ZHANG L J, WANG Y C, LV J, et al. Materials discovery at high pressures [J]. Nature Reviews Materials, 2017, 2(4): 17005. doi: 10.1038/natrevmats.2017.5
[10]	李全, 马琰铭. 典型双原子分子晶体的高压解离和单原子相[J]. 高压物理学报, 2013, 27(3): 313–324. doi: 10.11858/gywlxb.2013.03.001 LI Q, MA Y M. High pressure dissociation of typical diatomic molecular solids and their atomic phases [J]. Chinese Journal of High Pressure Physics, 2013, 27(3): 313–324. doi: 10.11858/gywlxb.2013.03.001
[11]	DALLADAY-SIMPSON P, BINNS J, PEÑA-ALVAREZ M, et al. Band gap closure, incommensurability and molecular dissociation of dense chlorine [J]. Nature Communications, 2019, 10(1): 1134. doi: 10.1038/s41467-019-09108-x
[12]	EREMETS M I, GAVRILIUK A G, TROJAN I A, et al. Single-bonded cubic form of nitrogen [J]. Nature Materials, 2004, 3(8): 558–563. doi: 10.1038/nmat1146
[13]	WANG X L, WANG Y C, MIAO M S, et al. Cagelike diamondoid nitrogen at high pressures [J]. Physical Review Letters, 2012, 109(17): 175502. doi: 10.1103/PhysRevLett.109.175502
[14]	JI C, ADELEKE A A, YANG L X, et al. Nitrogen in black phosphorus structure [J]. Science Advances, 2020, 6(23): eaba9206. doi: 10.1126/sciadv.aba9206
[15]	DUAN D F, LIU Z T, LIN Z Y, et al. Multistep dissociation of fluorine molecules under extreme compression [J]. Physical Review Letters, 2021, 126(22): 225704. doi: 10.1103/PhysRevLett.126.225704
[16]	BARDEEN J, COOPER L N, SCHRIEFFER J R. Microscopic theory of superconductivity [J]. Physical Review, 1957, 106(1): 162–164. doi: 10.1103/PhysRev.106.162
[17]	BARDEEN J, COOPER L N, SCHRIEFFER J R. Theory of superconductivity [J]. Physical Review, 1957, 108(5): 1175–1204. doi: 10.1103/PhysRev.108.1175
[18]	PICKARD C J, NEEDS R J. Structure of phase Ⅲ of solid hydrogen [J]. Nature Physics, 2007, 3(7): 473–476. doi: 10.1038/nphys625
[19]	PICKARD C J, MARTINEZ-CANALES M, NEEDS R J. Density functional theory study of phase Ⅳ of solid hydrogen [J]. Physical Review B, 2012, 85(21): 214114. doi: 10.1103/PhysRevB.85.214114
[20]	MCMINIS J, CLAY III R C, LEE D, et al. Molecular to atomic phase transition in hydrogen under high pressure [J]. Physical Review Letters, 2015, 114(10): 105305. doi: 10.1103/PhysRevLett.114.105305
[21]	DALLADAY-SIMPSON P, HOWIE R T, GREGORYANZ E. Evidence for a new phase of dense hydrogen above 325 gigapascals [J]. Nature, 2016, 529(7584): 63–67. doi: 10.1038/nature16164
[22]	MONSERRAT B, DRUMMOND N D, DALLADAY-SIMPSON P, et al. Structure and metallicity of phase Ⅴ of hydrogen [J]. Physical Review Letters, 2018, 120(25): 255701. doi: 10.1103/PhysRevLett.120.255701
[23]	MAO H K, HEMLEY R J. Ultrahigh-pressure transitions in solid hydrogen [J]. Reviews of Modern Physics, 1994, 66(2): 671–692. doi: 10.1103/RevModPhys.66.671
[24]	LORENZANA H E, SILVERA I F, GOETTEL K A. Orientational phase transitions in hydrogen at megabar pressures [J]. Physical Review Letters, 1990, 64(16): 1939–1942. doi: 10.1103/PhysRevLett.64.1939
[25]	HEMLEY R J, MAO H K. Phase transition in solid molecular hydrogen at ultrahigh pressures [J]. Physical Review Letters, 1988, 61(7): 857–860. doi: 10.1103/PhysRevLett.61.857
[26]	HOWIE R T, GUILLAUME C L, SCHELER T, et al. Mixed molecular and atomic phase of dense hydrogen [J]. Physical Review Letters, 2012, 108(12): 125501. doi: 10.1103/PhysRevLett.108.125501
[27]	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
[28]	MEIER T, LANIEL D, PENA-ALVAREZ M, et al. Nuclear spin coupling crossover in dense molecular hydrogen [J]. Nature Communications, 2020, 11(1): 6334. doi: 10.1038/s41467-020-19927-y
[29]	ASHCROFT N W. Hydrogen dominant metallic alloys: high temperature superconductors? [J]. Physical Review Letters, 2004, 92(18): 187002. doi: 10.1103/PhysRevLett.92.187002
[30]	LI Y W, HAO J, LIU H Y, et al. The metallization and superconductivity of dense hydrogen sulfide [J]. The Journal of Chemical Physics, 2014, 140(17): 174712. doi: 10.1063/1.4874158
[31]	DROZDOV A P, EREMETS M I, TROYAN I A, et al. Conventional superconductivity at 203 Kelvin at high pressures in the sulfur hydride system [J]. Nature, 2015, 525(7567): 73–76. doi: 10.1038/nature14964
[32]	DUAN D F, LIU Y X, TIAN F B, et al. Pressure-induced metallization of dense (H₂S)₂H₂ with high- T_c superconductivity [J]. Scientific Reports, 2014, 4: 6968. doi: 10.1038/srep06968
[33]	PENG F, SUN Y, PICKARD C J, et al. Hydrogen clathrate structures in rare earth hydrides at high pressures: possible route to room-temperature superconductivity [J]. Physical Review Letters, 2017, 119(10): 107001. doi: 10.1103/PhysRevLett.119.107001
[34]	LIU H Y, NAUMOV I I, HOFFMANN R, et al. Potential high- T_c superconducting lanthanum and yttrium hydrides at high pressure [J]. Proceedings of the National Academy of Sciences of the United States of America, 2017, 114(27): 6990–6995. doi: 10.1073/pnas.1704505114
[35]	SOMAYAZULU M, AHART M, MISHRA A K, et al. Evidence for superconductivity above 260 K in lanthanum superhydride at megabar pressures [J]. Physical Review Letters, 2019, 122(2): 027001. doi: 10.1103/PhysRevLett.122.027001
[36]	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
[37]	WANG H, TSE J S, TANAKA K, et al. Superconductive sodalite-like clathrate calcium hydride at high pressures [J]. Proceedings of the National Academy of Sciences of the United States of America, 2012, 109(17): 6463–6466. doi: 10.1073/pnas.1118168109
[38]	MA L, WANG K, XIE Y, et al. High-temperature superconducting phase in clathrate calcium hydride CaH₆ up to 215 K at a pressure of 172 GPa [J]. Physical Review Letters, 2022, 128(16): 167001. doi: 10.1103/PhysRevLett.128.167001
[39]	SUN Y, LV J, XIE Y, et al. Route to a superconducting phase above room temperature in electron-doped hydride compounds under high pressure [J]. Physical Review Letters, 2019, 123(9): 097001. doi: 10.1103/PhysRevLett.123.097001
[40]	LI B, JI C, YANG W G, et al. Diamond anvil cell behavior up to 4 Mbar [J]. Proceedings of the National Academy of Sciences of the United States of America, 2018, 115(8): 1713–1717. doi: 10.1073/pnas.1721425115
[41]	卢志鹏, 祝文军, 刘绍军, 等. 非静水压条件下铁从 α到 ε结构相变的第一性原理计算[J]. 物理学报, 2009, 58(3): 2083–2089. doi: 10.7498/aps.58.2083 LU Z P, ZHU W J, LIU S J, et al. Structure phase transition from α to ε in Fe under non-hydrostatic pressure: an ab initio study [J]. Acta Physica Sinica, 2009, 58(3): 2083–2089. doi: 10.7498/aps.58.2083
[42]	CHENG C. Uniaxial phase transition in Si: ab initio calculations [J]. Physical Review B, 2003, 67(13): 134109. doi: 10.1103/PhysRevB.67.134109
[43]	GAÁL-NAGY K, STRAUCH D. Transition pressures and enthalpy barriers for the cubic diamond→ β-tin transition in Si and Ge under nonhydrostatic conditions [J]. Physical Review B, 2006, 73(13): 134101. doi: 10.1103/PhysRevB.73.134101
[44]	DANG C Q, LU A L, WANG H Y, et al. Diamond semiconductor and elastic strain engineering [J]. Journal of Semiconductors, 2022, 43(2): 021801. doi: 10.1088/1674-4926/43/2/021801
[45]	DANG C Q, CHOU J P, DAI B, et al. Achieving large uniform tensile elasticity in microfabricated diamond [J]. Science, 2021, 371(6524): 76–78. doi: 10.1126/science.abc4174
[46]	LIU C, SONG X Q, LI Q, et al. Smooth flow in diamond: atomistic ductility and electronic conductivity [J]. Physical Review Letters, 2019, 123(19): 195504. doi: 10.1103/PhysRevLett.123.195504
[47]	LIU C, SONG X Q, LI Q, et al. Superconductivity in compression-shear deformed diamond [J]. Physical Review Letters, 2020, 124(14): 147001. doi: 10.1103/PhysRevLett.124.147001
[48]	LIU C, SONG X Q, LI Q, et al. Superconductivity in shear strained semiconductors [J]. Chinese Physics Letters, 2021, 38(8): 086301. doi: 10.1088/0256-307X/38/8/086301
[49]	KRESSE G, FURTHMÜLLER J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J]. Physical Review B, 1996, 54(16): 11169. doi: 10.1103/PhysRevB.54.11169
[50]	KRESSE G, JOUBERT D. From ultrasoft pseudopotentials to the projector augmented-wave method [J]. Physical Review B, 1999, 59(3): 1758–1775. doi: 10.1103/PhysRevB.59.1758
[51]	PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple [J]. Physical Review Letters, 1996, 77(18): 3865–3868. doi: 10.1103/PhysRevLett.77.3865
[52]	MONKHORST H J, PACK J D. Special points for Brillouin-zone integrations [J]. Physical Review B, 1976, 13(12): 5188–5192. doi: 10.1103/PhysRevB.13.5188
[53]	ZHANG Y, SUN H, CHEN C F. Superhard cubic BC₂N compared to diamond [J]. Physical Review Letters, 2004, 93(19): 195504. doi: 10.1103/PhysRevLett.93.195504
[54]	PAN Z C, SUN H, CHEN C F. Colossal shear-strength enhancement of low-density cubic BC₂N by nanoindentation [J]. Physical Review Letters, 2007, 98(13): 135505. doi: 10.1103/PhysRevLett.98.135505
[55]	PAN Z C, SUN H, CHEN C F. Indenter-angle-sensitive fracture modes and stress response at incipient plasticity [J]. Physical Review B, 2009, 79(10): 104102. doi: 10.1103/PhysRevB.79.104102
[56]	PAN Z C, SUN H, ZHANG Y, et al. Harder than diamond: superior indentation strength of wurtzite BN and lonsdaleite [J]. Physical Review Letters, 2009, 102(5): 055503. doi: 10.1103/PhysRevLett.102.055503
[57]	BARONI S, DE GIRONCOLI S, DAL CORSO A, et al. Phonons and related crystal properties from density-functional perturbation theory [J]. Reviews of Modern Physics, 2001, 73(2): 515–562. doi: 10.1103/RevModPhys.73.515
[58]	GIANNOZZI P, BARONI S, BONINI N, et al. Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials [J]. Journal of Physics: Condensed Matter, 2009, 21(39): 395502. doi: 10.1088/0953-8984/21/39/395502
[59]	TSE J S, KLUG D D, YAO Y S, et al. Structure and spectroscopic properties of dense solid hydrogen at 160 GPa [J]. Solid State Communications, 2008, 145(1/2): 5–10. doi: 10.1016/j.ssc.2007.10.018
[60]	MONSERRAT B, NEEDS R J, GREGORYANZ E, et al. Hexagonal structure of phase Ⅲ of solid hydrogen [J]. Physical Review B, 2016, 94(13): 134101. doi: 10.1103/PhysRevB.94.134101
[61]	SINGH R, AZADI S, KÜHNE T D. Anharmonicity and finite-temperature effects on the structure, stability, and vibrational spectrum of phase III of solid molecular hydrogen [J]. Physical Review B, 2014, 90(1): 014110. doi: 10.1103/PhysRevB.90.014110
[62]	MONACELLI L, CASULA M, NAKANO K, et al. Quantum phase diagram of high-pressure hydrogen [J]. Nature Physics, 2023, 19(6): 845–850. doi: 10.1038/s41567-023-01960-5
[63]	BORINAGA M, RIEGO P, LEONARDO A, et al. Anharmonic enhancement of superconductivity in metallic molecular Cmca-4 hydrogen at high pressure: a first-principles study [J]. Journal of Physics: Condensed Matter, 2016, 28(49): 494001. doi: 10.1088/0953-8984/28/49/494001
[64]	WEN L B, WU H, SUN H, et al. Profound softening and shear-induced melting of diamond under extreme conditions: an ab- initio molecular dynamics study [J]. Carbon, 2019, 155: 361–368. doi: 10.1016/j.carbon.2019.08.079
[65]	LI Z G, CHEN Q F, GU Y J, et al. Multishock compression of dense cryogenic hydrogen-helium mixtures up to 60 GPa: validating the equation of state calculated from first principles [J]. Physical Review B, 2018, 98(6): 064101. doi: 10.1103/PhysRevB.98.064101
[66]	RANIERI U, CONWAY L J, DONNELLY M E, et al. Formation and stability of dense methane-hydrogen compounds [J]. Physical Review Letters, 2022, 128(21): 215702. doi: 10.1103/PhysRevLett.128.215702
[67]	SONG X Q, YIN K T, WANG Y C, et al. Exotic hydrogen bonding in compressed ammonia hydrides [J]. The Journal of Physical Chemistry Letters, 2019, 10(11): 2761–2766. doi: 10.1021/acs.jpclett.9b00973
[68]	HEMLEY R J, MAO H K, SHEN G Y, et al. X-ray imaging of stress and strain of diamond, iron, and tungsten at megabar pressures [J]. Science, 1997, 276(5316): 1242–1245. doi: 10.1126/science.276.5316.1242
[69]	MAO H K, BADRO J, SHU J F, et al. Strength, anisotropy, and preferred orientation of solid argon at high pressures [J]. Journal of Physics: Condensed Matter, 2006, 18(25): S963–S968. doi: 10.1088/0953-8984/18/25/S04
[70]	HEMLEY R J, MAO H K. Optical studies of hydrogen above 200 gigapascals: evidence for metallization by band overlap [J]. Science, 1989, 244(4911): 1462–1465. doi: 10.1126/science.244.4911.1462
[71]	NARAYANA C, LUO H, ORLOFF J, et al. Solid hydrogen at 342 GPa: no evidence for an alkali metal [J]. Nature, 1998, 393(6680): 46–49. doi: 10.1038/29949
[72]	LOUBEYRE P, OCCELLI F, LETOULLEC R. Optical studies of solid hydrogen to 320 GPa and evidence for black hydrogen [J]. Nature, 2002, 416(6881): 613–617. doi: 10.1038/416613a
[73]	EREMETS M I, TROYAN I A. Conductive dense hydrogen [J]. Nature Materials, 2011, 10(12): 927–931. doi: 10.1038/nmat3175
[74]	ZHA C S, LIU Z X, HEMLEY R J. Synchrotron infrared measurements of dense hydrogen to 360 GPa [J]. Physical Review Letters, 2012, 108(14): 146402. doi: 10.1103/PhysRevLett.108.146402

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Structural and Electronic Properties of Solid Hydrogen at Non-Hydrostatic Pressures

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