Crystal structure prediction of uranium hydrides at high pressure: A new hydrogen-rich phase

Xiaohui Wang; Menglei Li; Fawei Zheng; Ping Zhang

doi:10.1016/j.physleta.2018.06.040

Crystal structure prediction of uranium hydrides at high pressure: A new hydrogen-rich phase

Xiaohui Wang, Menglei Li, Fawei Zheng, Ping Zhang^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

12 Citations (Scopus)

Abstract

Uranium hydride is a novel hydrogen-rich system which contains 5f electrons. Uranium hydride can not only be used in the nuclear fuel industry, but also be a candidate of high superconducting-temperature materials. In this paper, we have searched the stable uranium hydride structures by using particle swarm optimization method and first-principles calculations. Besides UH₈ and UH₉, we find that UH₁₇, which contains larger hydrogen content than most hydride materials reported before, is also stable at high pressure. The atomic structures, electronic structures and phase diagram of uranium hydrides are provided, and we find that all of the discovered uranium hydrides are metals with negligible magnetic moments.

Original language	English
Pages (from-to)	2959-2964
Number of pages	6
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	382
Issue number	40
DOIs	https://doi.org/10.1016/j.physleta.2018.06.040
Publication status	Published - 12 Oct 2018
Externally published	Yes

Keywords

Density functional theory
Particle swarm optimization
Uranium hydrides

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10.1016/j.physleta.2018.06.040

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title = "Crystal structure prediction of uranium hydrides at high pressure: A new hydrogen-rich phase",

abstract = "Uranium hydride is a novel hydrogen-rich system which contains 5f electrons. Uranium hydride can not only be used in the nuclear fuel industry, but also be a candidate of high superconducting-temperature materials. In this paper, we have searched the stable uranium hydride structures by using particle swarm optimization method and first-principles calculations. Besides UH8 and UH9, we find that UH17, which contains larger hydrogen content than most hydride materials reported before, is also stable at high pressure. The atomic structures, electronic structures and phase diagram of uranium hydrides are provided, and we find that all of the discovered uranium hydrides are metals with negligible magnetic moments.",

keywords = "Density functional theory, Particle swarm optimization, Uranium hydrides",

author = "Xiaohui Wang and Menglei Li and Fawei Zheng and Ping Zhang",

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year = "2018",

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doi = "10.1016/j.physleta.2018.06.040",

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T1 - Crystal structure prediction of uranium hydrides at high pressure

T2 - A new hydrogen-rich phase

AU - Wang, Xiaohui

AU - Li, Menglei

AU - Zheng, Fawei

AU - Zhang, Ping

PY - 2018/10/12

Y1 - 2018/10/12

N2 - Uranium hydride is a novel hydrogen-rich system which contains 5f electrons. Uranium hydride can not only be used in the nuclear fuel industry, but also be a candidate of high superconducting-temperature materials. In this paper, we have searched the stable uranium hydride structures by using particle swarm optimization method and first-principles calculations. Besides UH8 and UH9, we find that UH17, which contains larger hydrogen content than most hydride materials reported before, is also stable at high pressure. The atomic structures, electronic structures and phase diagram of uranium hydrides are provided, and we find that all of the discovered uranium hydrides are metals with negligible magnetic moments.

AB - Uranium hydride is a novel hydrogen-rich system which contains 5f electrons. Uranium hydride can not only be used in the nuclear fuel industry, but also be a candidate of high superconducting-temperature materials. In this paper, we have searched the stable uranium hydride structures by using particle swarm optimization method and first-principles calculations. Besides UH8 and UH9, we find that UH17, which contains larger hydrogen content than most hydride materials reported before, is also stable at high pressure. The atomic structures, electronic structures and phase diagram of uranium hydrides are provided, and we find that all of the discovered uranium hydrides are metals with negligible magnetic moments.

KW - Density functional theory

KW - Particle swarm optimization

KW - Uranium hydrides

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DO - 10.1016/j.physleta.2018.06.040

M3 - Article

AN - SCOPUS:85049334092

SN - 0375-9601

VL - 382

SP - 2959

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JO - Physics Letters, Section A: General, Atomic and Solid State Physics

JF - Physics Letters, Section A: General, Atomic and Solid State Physics

IS - 40

ER -

Crystal structure prediction of uranium hydrides at high pressure: A new hydrogen-rich phase

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Keywords

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