Crystal Structures and Properties of Iron Hydrides at High Pressure

Zarifi, Niloofar; Bi, Tiange; Liu, Hanyu; Zurek, Eva

doi:10.1021/acs.jpcc.8b06934

Cited by 26 publications

(28 citation statements)

References 64 publications

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“…However, the computation of T c has not. The most reliable results take care 109 , and very large computational resources. This becomes even more the case if anharmonic effects, that we have seen are important for hydrogen containing compounds, are to be computed.…”

Section: Discussionmentioning

confidence: 99%

Superconducting Hydrides Under Pressure

Pickard

Errea

Eremets

2020

Annu. Rev. Condens. Matter Phys.

219

146

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The measurement of superconductivity at above 200K in compressed samples of hydrogen sulfide and lanthanum hydride at 250K is reinvigorating the search for conventional high temperature superconductors. At the same time it exposes a fascinating interplay between theory, computation and experiment. Conventional superconductivity is well understood, and theoretical tools are available for accurate predictions of the superconducting critical temperature. These predictions depend on knowing the microscopic structure of the material under consideration, and can now be provided through computational first principles structure predictions. The experiments at the megabar pressures required are extremely challenging, but for some groups at least, permit the experimental exploration of materials space. We discuss the prospects for the search for new superconductors, ideally at lower pressures.

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Section: Discussionmentioning

confidence: 99%

Superconducting Hydrides Under Pressure

Pickard

Errea

Eremets

2020

Annu. Rev. Condens. Matter Phys.

219

146

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“…Because the experimental conditions employed can affect which phases (i.e. stable or metastable) are made 149,150 , it is important for theory to identify not only the global minimum, but also low lying local minima 151 .…”

Section: Computational and Theoretical Considerationsmentioning

confidence: 99%

High-temperature superconductivity in alkaline and rare earth polyhydrides at high pressure: A theoretical perspective

Zurek

2019

The Journal of Chemical Physics

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163

131

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The theoretical exploration of the phase diagrams of binary hydrides under pressure using ab initio crystal structure prediction techniques coupled with first-principles calculations has led to the in silico discovery of numerous novel superconducting materials. This Perspective article focuses on the alkaline earth and rare earth polyhydrides whose superconducting critical temperature, T c , was predicted to be above the boiling point of liquid nitrogen. After providing a brief overview of the computational protocol used to predict the structures of stable and metastable hydrides under pressure, we outline the equations that can be employed to estimate T c . The systems with a high T c can be classified according to the motifs found in their hydrogenic lattices. The highest T c s are found for cages that are reminiscent of clathrates, and the lowest for systems that contain atomic and molecular hydrogen. A wide variety of hydrogenic motifs including 1-and 2-dimensional lattices, as well as H δ− 10 molecular units comprised of fused H δ− 5 pentagons are present in phases with intermediate T c s. Some of these phases are predicted to be superconducting at room temperature. Some may have recently been synthesized in diamond anvil cells. arXiv:1810.12338v1 [cond-mat.supr-con]

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“…The formation of iron hydride FeH under pressure has been achieved several decades ago [24] and in recent years polyhydrides FeH 3 [25] (above 86 GPa) and FeH 5 [26] (above 120 GPa) have been reported. Early DFT calculations focused on known simple structure types [27] but CSP has since contributed meaningfully in exploring the binary Fe-H phase diagram [28][29][30][31] , both motivating and confirming the recent experimental efforts.…”

Section: Volatiles In Iron-rich Coresmentioning

confidence: 82%

Geoscience material structures prediction via CALYPSO methodology

Hermann

2019

Chinese Phys. B

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Many properties of planets such as their interior structure and thermal evolution depend on the highpressure properties of their constituent materials. This paper reviews how crystal structure prediction methodology can help shed light on the transformations materials undergo at the extreme conditions inside planets. The discussion focuses on three areas: (i) the propensity of iron to form compounds with volatile elements at planetary core conditions (important to understand the chemical makeup of Earth's inner core), (ii) the chemistry of mixtures of planetary ices (relevant for the mantle regions of giant icy planets), and (iii) examples of mantle minerals. In all cases the abilities and current limitations of crystal structure prediction are discussed across a range of example studies.

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Crystal Structures and Properties of Iron Hydrides at High Pressure

Cited by 26 publications

References 64 publications

Superconducting Hydrides Under Pressure

Superconducting Hydrides Under Pressure

High-temperature superconductivity in alkaline and rare earth polyhydrides at high pressure: A theoretical perspective

Geoscience material structures prediction via CALYPSO methodology

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