High-pressure discovery of β-NiBi

Powderly, Kelly M.; Clarke, Samantha M.; Amsler, Maximilian; Wolverton, Chris; Malliakas, Christos D.; Meng, Yue; Jacobsen, S. D.; Freedman, Danna E.

doi:10.1039/c7cc06471c

Cited by 12 publications

(13 citation statements)

References 22 publications

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“…One of our predictions was very recently verified by compressing NiBi in a diamond anvil cell (DAC). Heating to temperatures above 700 • C at pressures above ≈ 28 GPa, the hexagonal α-NiAs transforms into β-NiAs in the predicted TlI structure type (57). The experimental transition pressure is somewhat higher than the calculated value of 20 GPa.…”

Section: Ni-bimentioning

confidence: 69%

“…Many of these so-called ambientimmiscible systems involve bismuth in combination with other elements. Recently, we investigated three such systems in detail, namely Fe-Bi (56), Cu-Bi (54,55), and Ni-Bi (57), by performing extensive global structure searches. Here, we use these three systems to further evaluate the performance of the linear approximation to enthalpy.…”

Section: Binary Intermetallicsmentioning

confidence: 99%

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Exploring the High-Pressure Materials Genome

et al. 2018

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A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by predicting the composition, structure, and properties of high-pressure compounds. However, such techniques are usually computationally expensive and not suitable for large-scale combinatorial exploration. On the other hand, data-driven computational approaches using large materials databases are useful for the analysis of energetics and stability of hundreds of thousands of compounds, but their utility for materials discovery is largely limited to idealized conditions of zero temperature and pressure. Here, we present a novel framework combining the two computational approaches, using a simple linear approximation to the enthalpy of a compound in conjunction with ambient-conditions data currently available in high-throughput databases of calculated materials properties. We demonstrate its utility by explaining the occurrence of phases in nature that are not ground states at ambient conditions and estimating the pressures at which such ambient-metastable phases become thermodynamically accessible, as well as guiding the exploration of ambient-immiscible binary systems via sophisticated structural search methods to discover new stable high-pressure phases.arXiv:1802.06900v1 [cond-mat.mtrl-sci]

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Section: Ni-bimentioning

confidence: 69%

Section: Binary Intermetallicsmentioning

confidence: 99%

Exploring the High-Pressure Materials Genome

et al. 2018

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“…High pressure phases investigated by minima hopping include various polymorphs of elemental carbon [106,107], as well as superconducting hydrides of phosphorus, [108] sulfur, selenium, [109], silicon [110] and ternary S x Se 1−x H 3 hydrides [111], as well as to identify new highpressure structures of SrTiO 3 [112]. Several binary systems that are known to be immiscible at ambient pressures have been investigated with the minima hopping method, including the intermetallic Fe-Bi [113,114], Cu-Bi [114][115][116], and Ni-Bi [114,117] systems. Using a linear approximation to the enthalpy to predict the stabilities of compounds found in 1 atm databases, the minima hopping method identified stable phases in the immiscibleat-ambient-pressure systems As-Pb, Al-Si, Sn-Bi, Fe-In, Hg-In, Hg-Sn, Re-Sn, Re-Br, and Re-Ga.…”

Section: Basin and Minima Hoppingmentioning

confidence: 99%

Materials under high pressure: A chemical perspective

Hilleke,

Bi,

Zurek

2021

Preprint

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At high pressure, the typical behavior of elements dictated by the periodic table -including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few -is altered dramatically. As pressure is applied, the energetic ordering of atomic orbitals shifts, allowing core orbitals to become chemically active, atypical electron configurations to occur, and in some cases, non-atom-centered orbitals to form in the interstices of solid structures. Strange stoichiometries, structures, and bonding motifs result. Crystal structure prediction tools, not burdened by preconceived notions about structural chemistry learned at atmospheric pressure, have been applied to great success to explore phase diagrams at high pressure, identifying novel structures in diverse chemical systems. Several of these phases have been subsequently synthesized. Experimentally, access to high-pressure regimes has been bolstered by advances in diamond anvil cell and dynamic compression techniques. The joint efforts of experiment and theory have led to startling successes stories in the realm of high-temperature superconductivity, identifying many novel phases -some of which have been synthesized -whose superconducting transition approaches room temperature.

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“…The powerful technique of in situ high-pressure and high-temperature powder X-ray diffraction enabled observation of the formation of b-NiBi under a pressure of 39.3 (1) GPa and a temperature of 973 K, and its reversible reconversion to the ambient pressure phase, α-NiBi. 164 Furthermore, high pressure can also been used in solid-state chemistry to stabilize the precursor by increasing its decomposition temperature. Under the atmospheric pressure conditions, the instability of silver oxide poses great challenges for the synthesis of AgGaO 2 .…”

Section: Non-stoichiometric Compoundsmentioning

confidence: 99%