Duck Young Kim

Center for High Pressure Science and Technology Advanced Research

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Rajeev Ahuja

Uppsala University

Ho‐kwang Mao

Center for High Pressure Science and Technology Advanced Research

Yu He

Tonghua Normal University

Ji Hoon Shim

Pohang University of Science and Technology

Timothy A. Strobel

Carnegie Institution for Science

R. J. Needs

Cavendish Hospital

Chris J. Pickard

Advanced Institute of Materials Science

Bo Gyu Jang

Los Alamos National Laboratory

Ralph H. Scheicher

Uppsala University

Vitali B. Prakapenka

University of Chicago

Cooperative Institutions

Center for High Pressure Science and Technology Advanced Research

Carnegie Institution for Science

Pohang University of Science and Technology

Chinese Academy of Sciences

Geophysical Laboratory

Argonne National Laboratory

Institute for Basic Science

Center for High Pressure Science & Technology Advanced Research

Jilin University

University of Chicago

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Oxygen-driven enhancement of electron correlation in hexagonal iron at Earth's inner core conditions

arXiv (Cornell University) (2021)

Bo Gyu Jang Yu He Ji Hoon Shim Ho‐kwang Mao Duck Young Kim

Earth's inner core consists of mainly iron with a bit of light elements. Understanding of its structure and related physical properties has been elusive for both experiment and theory due to its required extremely high pressure and temperature conditions. Here, using density functional theory plus dynamical mean field theory, we demonstrate that oxygen atoms energetically stabilize hexagonal structured iron at the inner core condition. Electrical resistivity is much enhanced compared with pure hcp-Fe, supporting the conventional thermal convection model. Moreover, our calculated seismic velocity shows a quantitative match with geologically observed Preliminary Reference Earth Model data.

Outer core

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Phase Transition of Rare-earth Metal Hydrides under High Pressure

Bulletin of the American Physical Society (2013)

Duck Young Kim

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Synthesis of Sodium Polyhydrides at High Pressures

arXiv (Cornell University) (2014)

Viktor V. Struzhkin Duck Young Kim Elissaios Stavrou Takaki Muramatsu Ho‐kwang Mao

The only known compound of sodium and hydrogen is archetypal ionic NaH. Application of high pressure is known to promote states with higher atomic coordination, but extensive searches for polyhydrides with unusual stoichiometry remain unsuccessful in spite of several theoretical predictions. Here we report the first observation of formation of polyhydrides of Na (NaH3 and NaH7) above 40 GPa and 2000 K. We combined synchrotron x-ray diffraction and Raman spectroscopy in a laser heated diamond anvil cell and theoretical Ab-Initio Random Structure search, which both agree in stable structures and compositions. Our results support the formation of multicenter bonding in a material with unusual stoichiometry. These results are applicable to the design of new energetic solids and high-temperature superconductors based on hydrogenrich materials.

Stoichiometry

Diamond anvil cell

10.48550/arxiv.1412.1542

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New Metastable Nitrogen Rich Nitrides of Titanium

Bulletin of the American Physical Society (2018)

Venkata Srinu Bhadram Hanyu Liu Duck Young Kim Enshi Xu Tianshu Li

Metastability

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Viscosities of hcp iron alloys under Earth’s inner core conditions

Geoscience Frontiers (2024)

Yunfan Xu Yu He Shichuan Sun Wei Zhang Weiru Dai

Outer core

10.1016/j.gsf.2024.101935

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A first-principles study on Si₂₄ as an anode material for rechargeable batteries

RSC Advances (2018)

Yu He Xia Lu Duck Young Kim

Due to its intriguing geometry, possessing an open-channel structure, Si24 demonstrates potential for storing and/or transporting Li/Na ions in rechargeable batteries. In this work, first-principles calculations were employed to investigate the phase stability and Li/Na storage and transport properties of the Si24 anode to evaluate its electrochemical performance for batteries. The intercalation of Li and Na into the Si24 structure could deliver a capacity of 159 mA h g-1 (Li4Si24 and Na4Si24), and the average intercalation potentials were 0.17 V (vs. Li) and 0.34 V (vs. Na). Moreover, the volume change of Si24 upon intercalation proved very small (0.09% for Li, 2.81% for Na), indicating its "zero-strain" properties with stable cycling performance. Li+ and Na+ can diffuse along the channels inside the Si24 structure with barrier energies of 0.14 and 0.80 eV respectively, and the ionic conductivity of Li2.66Si24 was calculated to be as high as 1.03 × 10-1 S cm-1 at 300 K. Our calculations indicate that the fast Li-ionic conductivity properties make the Si24 structure a novel anode material for both lithium and sodium ion batteries.

10.1039/c8ra01829d

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Dynamical stability of the cubic metallic phase of AlH3 at ambient pressure

Bulletin of the American Physical Society (2009)

Duck Young Kim Ralph H. Scheicher Rajeev Ahuja

Ambient pressure

Cubic crystal system

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The stability of FeH and hydrogen transport at Earth’s core mantle boundary

Science Bulletin (2023)

Yu He Duck Young Kim Viktor V. Struzhkin Zachary M. Geballe Vitali B. Prakapenka

Alkaline earth metal

Phase boundary

Outer core

10.1016/j.scib.2023.06.012

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Raman signatures of spin-phonon coupling in a self-intercalated van der Waals magnet Mn3Si2Te6

Current Applied Physics (2023)

Chang Il Kwon Kwangrae Kim So Young Kim Resta A. Susilo Beomtak Kang

Superexchange

Ferrimagnetism

10.1016/j.cap.2023.06.005

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Prediction of stable radon fluoride molecules and geometry optimization using first-principle calculations

Research Square (Research Square) (2022)

Jae-Eun Kang Ina Park Ji Hoon Shim Duck Young Kim Wooyong Um

Abstract Noble gases possess extremely low reactivity because their valence shells are closed. However, previous studies have suggested that these gases can form molecules when they combine with other elements with high electron affinity, such as fluorine. Radon is a naturally occurring radioactive noble gas, and the formation of radon-fluorine molecules is of significant interest owing to its potential application in future technologies that address environmental radioactivity. Nevertheless, because all isotopes of radon are radioactive and the longest radon half-life is only 3.82 days, experiments on radon chemistry have been limited. Here, we study the formation of radon molecules using first-principles calculations; additionally, possible compositions of radon fluorides are predicted using a crystal structure prediction approach. Similar to xenon fluorides, di-, tetra-, and hexa-fluorides are found to be stabilized. Coupled-cluster calculations reveal that RnF 6 stabilizes with O h point symmetry, unlike XeF 6 with C 3V symmetry. Furthermore, relativistic effects are considered to calculate physical properties, such as bond length, bond angle, and vibrational spectra, and the results suggest that relativistic effects should be considered to describe properly many-electrons of Rn. The molecular stability of radon fluoride obtained through calculations may lead to advances in radon chemistry research.

Noble gas

Fluorine

Valence electron

10.21203/rs.3.rs-2173060/v1

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