DOI: 10.1063/1.2772427. High-pressure phase transition observed in barium hydride

High-pressure phase transition observed in barium hydride

10.1063/1.2772427

Crossref journal-article

AIP Publishing

Journal of Applied Physics (317)

Abstract

The pressure-dependent structural and vibrational properties of barium hydride have been studied up to 22 GPa at room temperature by means of powder x-ray diffraction, Raman spectroscopy, and first-principles calculations. At ambient conditions, BaH2 crystallizes in the cotunnite structure (Pnma). A reversible, first-order structural phase transition is observed at 1.6 GPa. The high-pressure phase can be indexed by a hexagonal unit cell with a proposed Ni2In structure (P63∕mmc), with the Ba and H atoms in special positions. The experimental volume compression of the high-pressure phase yields an isothermal bulk modulus B0=24(1) GPa (B0′ fixed at 4.13). This compares favorably with the results of the first-principles calculations, which reproduce the first-order nature of the transition. The relevance of these results is discussed in the contexts of metal hydrides in particular and ionic AX2(A=metal) compounds in general.

Bibliography

Smith, J. S., Desgreniers, S., Tse, J. S., & Klug, D. D. (2007). High-pressure phase transition observed in barium hydride. Journal of Applied Physics, 102(4).

Authors 4

Jesse S. Smith (first)
Serge Desgreniers (additional)
John S. Tse (additional)
Dennis D. Klug (additional)

References 24 Referenced 30

A. W. MaClaine, U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, FY 2003, Progress Report of Hydrogen Fuel Cell and Technologies (unpublished).
10.1007/s003390100783 / Appl. Phys. A (2001)
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{'volume-title': 'Elements, Oxides, and Silicates: High-Pressure Phases with Implications for the Earth’s Interior', 'year': '1986', 'key': '2023080210162413900_c4'} / Elements, Oxides, and Silicates: High-Pressure Phases with Implications for the Earth’s Interior (1986)
10.1016/j.jallcom.2006.03.031 / J. Alloys Compd. (2007)
10.1143/JPSJ.75.074603 / J. Phys. Soc. Jpn. (2006)
{'key': '2023080210162413900_c7', 'first-page': '453', 'volume': '33', 'year': '1996', 'journal-title': 'Eur. J. Solid State Inorg. Chem.'} / Eur. J. Solid State Inorg. Chem. (1996)
{'key': '2023080210162413900_c8', 'first-page': '458', 'volume': '209', 'year': '1994', 'journal-title': 'Z. Kristallogr.'} / Z. Kristallogr. (1994)
{'year': '2005', 'key': '2023080210162413900_c9'} (2005)
10.1103/PhysRevB.75.134108 / Phys. Rev. B (2007)
10.1016/j.ssc.2006.09.045 / Solid State Commun. (2007)
10.1063/1.325277 / J. Appl. Phys. (1978)
10.1063/1.1144268 / Rev. Sci. Instrum. (1993)
10.1080/08957959608201408 / High Press. Res. (1996)
10.1107/S0021889893012610 / J. Appl. Crystallogr. (1994)
{'year': '2006', 'key': '2023080210162413900_c16'} (2006)
10.1016/0927-0256(96)00008-0 / Comput. Mater. Sci. (1996)
10.1103/PhysRevB.41.7892 / Phys. Rev. B (1990)
10.1103/PhysRevB.13.5188 / Phys. Rev. B (1976)
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10.1107/S010827018300894X / Acta Crystallogr. C (1983)

Dates

Type	When
Created	18 years ago (Aug. 28, 2007, 6:10 p.m.)
Deposited	2 years, 1 month ago (Aug. 2, 2023, 6:16 a.m.)
Indexed	1 month, 1 week ago (July 30, 2025, 6:50 a.m.)
Issued	18 years ago (Aug. 15, 2007)
Published	18 years ago (Aug. 15, 2007)
Published Online	18 years ago (Aug. 28, 2007)
Published Print	18 years ago (Aug. 15, 2007)

Funders 0

None

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