Martensitic fcc-to-hcp Transformation Observed in Xenon at High Pressure

Cynn, Hyunchae; Yoo, Choong‐Shik; Baer, Bruce J.; Iota-Herbei, Valentin; McMahan, A. K.; Nicol, Malcolm; Carlson, Stefan

doi:10.1103/physrevlett.86.4552

Cited by 114 publications

(89 citation statements)

References 22 publications

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“…Depending on experimental conditions, such as hydrostaticity, compression and decompression rates, and temperature ranges, the determined phase relations may vary. The coexistence of two phases can appear in a large pressure range (e.g., [462]). Pressure induced amorphization has been reported for many materials.…”

Section: Phase Transitionsmentioning

confidence: 99%

High-pressure studies with x-rays using diamond anvil cells

2016

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Pressure profoundly alters all states of matter. The symbiotic development of ultrahighpressure diamond anvil cells, to compress samples to sustainable multi-megabar pressures; and synchrotron x-ray techniques, to probe materials' properties in situ, has enabled the exploration of rich high-pressure (HP) science. In this article, we first introduce the essential concept of diamond anvil cell technology, together with recent developments and its integration with other extreme environments. We then provide an overview of the latest developments in HP synchrotron techniques, their applications, and current problems, followed by a discussion of HP scientific studies using x-rays in the key multidisciplinary fields. These HP studies include: HP x-ray emission spectroscopy, which provides information on the filled electronic states of HP samples; HP x-ray Raman spectroscopy, which probes the HP chemical bonding changes of light elements; HP electronic inelastic x-ray scattering spectroscopy, which accesses high energy electronic phenomena, including electronic band structure, Fermi surface, excitons, plasmons, and their dispersions; HP resonant inelastic x-ray scattering spectroscopy, which probes shallow core excitations, multiplet structures, and spin-resolved electronic structure; HP nuclear resonant x-ray spectroscopy, which provides phonon densities of state and time-resolved Mössbauer information; HP x-ray imaging, which provides information on hierarchical structures, dynamic processes, and internal strains; HP x-ray diffraction, which determines the fundamental structures and densities of single-crystal, polycrystalline, nanocrystalline, and non-crystalline materials; and HP radial x-ray diffraction, which yields deviatoric, elastic and rheological information. Integrating these tools with hydrostatic or uniaxial pressure media, laser and resistive heating, and cryogenic cooling, has enabled investigations of the structural, vibrational, electronic, and magnetic properties of materials over a wide range of pressure-temperature conditions.

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Section: Phase Transitionsmentioning

confidence: 99%

High-pressure studies with x-rays using diamond anvil cells

2016

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“…Surprisingly, xenon has been found to be quasihydrostatic 16 to about 1 Mbar; this is probably because of a sluggish fcc-hcp phase transition that takes place over a large pressure range. 17 In our measurements, to be described, we have used helium, hydrogen, and xenon as quasihydrostatic pressure media.…”

Section: Previous Ruby Pressure Scalesmentioning

confidence: 99%

The ruby pressure standard to 150GPa

Chijioke

Nellis

Солдатов

et al. 2005

Journal of Applied Physics

247

173

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A determination of the ruby high-pressure scale is presented using all available appropriate measurements including our own. Calibration data extend to 150 GPa. A careful consideration of shock-wave-reduced isotherms is given, including corrections for material strength. The data are fitted to the calibration equation P = ͑A / B͓͒͑ / 0 ͒ B −1͔ ͑GPa͒, with A = 1876± 6.7, B = 10.71± 0.14, and is the peak wavelength of the ruby R1 line.

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“…Even though we sample just a few fcc structures with such stacking faults, we expect that longer runs or runs employing a higher temperature for h and the extended variables could yield even more of these. Experimental evidence for the existence of such states has been reported in pressureinduced Martensitic fcc-to-hcp transformations, 61 where they are interpreted as intermediate states between the fcc and hcp structures. In order to see whether the defects in our fcc structure are indeed these intermediate states, we have calculated the powder diffraction pattern using the Debyer package.…”

Section: B Results and Discussionmentioning

confidence: 99%

“…1 of Ref. 61. The bulk system is treated as a cluster in the calculation (no periodic boundary conditions) and there- 62 was used to obtain the powder patterns, and the calculation is based on the Debye scattering equation.…”

Section: B Results and Discussionmentioning

confidence: 99%

Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions

Chen

et al. 2014

The Journal of Chemical Physics

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The problem of predicting polymorphism in atomic and molecular crystals constitutes a significant challenge both experimentally and theoretically. From the theoretical viewpoint, polymorphism prediction falls into the general class of problems characterized by an underlying rough energy landscape, and consequently, free energy based enhanced sampling approaches can be brought to bear on the problem. In this paper, we build on a scheme previously introduced by two of the authors in which the lengths and angles of the supercell are targeted for enhanced sampling via temperature accelerated adiabatic free energy dynamics [T. Q. Yu and M. E. Tuckerman, Phys. Rev. Lett. 107, 015701 (2011)]. Here, that framework is expanded to include general order parameters that distinguish different crystalline arrangements as target collective variables for enhanced sampling. The resulting free energy surface, being of quite high dimension, is nontrivial to reconstruct, and we discuss one particular strategy for performing the free energy analysis. The method is applied to the study of polymorphism in xenon crystals at high pressure and temperature using the Steinhardt order parameters without and with the supercell included in the set of collective variables. The expected fcc and bcc structures are obtained, and when the supercell parameters are included as collective variables, we also find several new structures, including fcc states with hcp stacking faults. We also apply the new method to the solid-liquid phase transition in copper at 1300 K using the same Steinhardt order parameters. Our method is able to melt and refreeze the system repeatedly, and the free energy profile can be obtained with high efficiency. © 2014 AIP Publishing LLC.

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Martensitic fcc-to-hcp Transformation Observed in Xenon at High Pressure

Cited by 114 publications

References 22 publications

High-pressure studies with x-rays using diamond anvil cells

High-pressure studies with x-rays using diamond anvil cells

The ruby pressure standard to 150GPa

Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions

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