Novel high-pressure phases with superconductivity and superhardness in cerium nitrides predicted from first-principles calculations

Li, Bin; Bai, Yan; Hou, Yu; Hao, Xiaofeng; Yang, Yeqian; Liu, Shengli; Cheng, Jie; Shi, Zhixiang

doi:10.1016/j.mtcomm.2022.105168

Materials Today Communications

2023

DOI: 10.1016/j.mtcomm.2022.105168

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Novel high-pressure phases with superconductivity and superhardness in cerium nitrides predicted from first-principles calculations

Bin Li

Yan Bai

Yu Hou

et al.

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2024

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Cited by 3 publications

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Superconductive Sodalite‐Like Clathrate Hydrides MXH12$\left(\text{MXH}\right)_{12}$ with Critical Temperatures of near 300 K under Pressures

Fan,

Li,

Zhu

et al. 2024

Physica Status Solidi (b)

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Herein, a series of ternary hydride compounds crystallizing in the cubic structure as potential rare‐earth and alkaline‐earth superconductors are designed and investigated. First‐principles calculations are performed on these prospective superconductors across the pressure range of 50–200 GPa, revealing their electronic band structures, phonon dispersions, electron–phonon (e–) interactions, and superconducting properties. Several compounds are identified as dynamically stable, with ScYbH and LuYbH remaining stable at 70 GPa and at 100 GPa. Notably, Eliashberg theory and e– coupling calculations predict CaLuH to exhibit a remarkable of up to 294 K at 180 GPa. In these findings, ternary hydrides are unveiled as a promising class of high‐temperature superconductors and insights are provided for achieving superconductivity at lower or ambient pressures through material design and exploration.

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Superconductive Sodalite‐Like Clathrate Hydrides MXH12$\left(\text{MXH}\right)_{12}$ with Critical Temperatures of near 300 K under Pressures

Fan,

Li,

Zhu

et al. 2024

Physica Status Solidi (b)

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Investigating the effect of external surface layer on high pressure phase evolution in a single crystal: A mechanics-based phase field study

Mirmahdi,

Javanbakht

2024

Proceedings of the Institution of Mechanical Engineers, Part N:

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In this paper, effect of the external surface layer on low pressure phase (LPP)-high pressure phase (HPP) transformation in a single crystal is investigated using a phase field model. It consists of a kinetic equation to represent the LPP-HPP transformation and another one to introduce the external surface layer between the bulk and surrounding phase within which the surface energy is properly distributed. After resolving a stationary layer, the coupled elasticity and phase field equations are solved to capture the HHP evolution. The variation of the critical thermal driving force ([Formula: see text]) versus the ratio of the external surface layer width to the HPP-LPP interface width ([Formula: see text]) is found for different boundary conditions, uniaxial pressures and transformation strains. The external surface layer reveals a similar nonlinear increase of [Formula: see text] versus [Formula: see text], in agreement with previous numerical and experimental data on thermal induced transformation/melting at the nanoscale. Without vertical constraint, [Formula: see text] nonlinearly increases versus [Formula: see text] and remains constant for [Formula: see text]. It also linearly reduces versus the pressure/transformation strain, independent of [Formula: see text]. With vertical constraint, [Formula: see text] is larger and weakly dependent on [Formula: see text]. Under applied pressure, the transformation work linearly increases with the transformation strain for [Formula: see text] and consequently, [Formula: see text] reduces. The obtained results help to understand the effect of the external surface layer on the HPP evolution in relation to other key parameters depending on its width.

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Higher metal nitrides: current state and prospects

Mikhailov

2024

RUSS CHEM REV

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The review integrates and systematizes data published in the last 15 years on the physicochemical characteristics of specific chemical compounds formed by metal elements with nitrogen atoms containing three or more nitrogen atoms per metal atom. Most often, the total number of nitrogen atoms exceeds their greatest number allowed by the formal higher oxidation state of the metal atom present in the compound. The conceptual possibility of practical application of these compounds now and in the future is also discussed. <br> The bibliography includes 230 references.

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Novel high-pressure phases with superconductivity and superhardness in cerium nitrides predicted from first-principles calculations

Cited by 3 publications

References 30 publications

Superconductive Sodalite‐Like Clathrate Hydrides MXH12$\left(\text{MXH}\right)_{12}$ with Critical Temperatures of near 300 K under Pressures

Superconductive Sodalite‐Like Clathrate Hydrides MXH12$\left(\text{MXH}\right)_{12}$ with Critical Temperatures of near 300 K under Pressures

Investigating the effect of external surface layer on high pressure phase evolution in a single crystal: A mechanics-based phase field study

Higher metal nitrides: current state and prospects

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