The crystal structures, phase stabilities, electronic structures and bonding features of iridium borides from first-principles calculations

Zhang, Jinquan; Jin, Yuanyuan; Zhang, Chuanzhao; Wang, Yanqi; Tang, Libiao; Li, Song; Ju, Meng; Wang, Jingjing; Sun, Weiguo; Dou, Xilong

doi:10.1039/d2ra01593e

Cited by 9 publications

(4 citation statements)

References 77 publications

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“…This method has been benchmark tested for many known systems with various chemical bonding and is able to predict the stable and metastable phases of various systems under different pressures. [43][44][45][46][47][48][49][50][51][52][53][54] In addition, the detailed description concerning this search algorithm can be found elsewhere. [40,41,55] The following structural optimization and electronic property calculations were conducted using the frame of the density-functional theory within the PerdewÀBurkeÀErnzerhof exchange-correlation functional, which is implemented in the Vienna ab initio simulation package (VASP).…”

Section: Methodsmentioning

confidence: 99%

First‐Principles Investigation on the Structural, Mechanical, and Bonding Properties of ZrB₂ Under Different Pressures

Kang,

Guo,

Jin

et al. 2024

Physica Status Solidi (b)

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The crystal structures of zirconium diboride have been thoroughly explored up to 200 GPa by applying the particle‐swarm optimization technique in company with first‐principles calculations. The hexagonal ZrB2 with space group of P6/mmm is always stable in the pressure region of 0–200 GPa. Structurally, this structure consists of the intriguing regular ZrB12 hexagonal column and the planar hexagonal B ring unit. In addition, the stable AlB2–ZrB2 configuration is mechanically and dynamically stable as confirmed by the respective calculations of elastic constants and phonon dispersion curves. The hardness values exhibit a shrinking variation upon further compression, which mainly originates from the decreasing brittleness and degree of the directionality of the covalent bonds with the growing pressure. Interestingly, the analyses of the Poisson's ratio, density of states, electron location function and Bader charge substantiate that a combination of covalent and ionic characters exists in the AlB2–ZrB2 crystalline with the formidable covalent interaction in the BB bonds, and partially covalent and partially ionic interactions in the ZrB bonds. The hardness value for this phase unexpectedly reaches 45.41 GPa under ambient pressure, higher than the lower limit of superhard materials.

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Section: Methodsmentioning

confidence: 99%

First‐Principles Investigation on the Structural, Mechanical, and Bonding Properties of ZrB₂ Under Different Pressures

Kang,

Guo,

Jin

et al. 2024

Physica Status Solidi (b)

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“…The superior efficiency of this method has been proved in various systems. [29][30][31][32][33][34][35] The followup structural optimizations and electronic structure calculations under different pressures were performed within density functional theory in the Vienna ab initio simulation package (VASP). [36] We utilized the Perdew-Burke-Ernzerhof (PBE) exchange-correlation function in generalized gradient approximation (GGA) [37,38] by using plane wave basis set and projection augmented wave (PAW) [39] method.…”

Section: Methodsmentioning

confidence: 99%

A ten-fold coordinated high-pressure structure in hafnium dihydrogen with increasing superconducting transition temperature induced by enhancive pressure

Wang

Zhang

et al. 2023

Chinese Phys. B

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High pressure is an effective method to cause structural and electronic variations, further inducing novel high-pressure structures with excellent physical and chemical properties. Herein, we investigate the structural phase transition of hafnium dihydrogen (HfH2) in the pressure range of 0-500 GPa through the first-principles calculations and CALYPSO crystal structure prediction. The high-pressure phase transition sequence of HfH2 is I4/mmm →Cmma →P-3m1 and the two phase transition pressure points are 220.21 and 359.18 GPa, respectively. A newly trigonal P-3m1 structure with 10-fold coordination firstly appears as an energy superior structure under high pressure. These three structures are all metallic with the internal ionic bonding of Hf and H atoms. Moreover, the superconducting transition temperature (T c) values of Cmma at 300 GPa and P-3m1 at 500 GPa are 3.439 K and 19.737 K, respectively. Interestingly, the superconducting transition temperature of the P-3m1 structure presents an upward trend as the pressure climbs, which can be attributed to the increment of electron-phonon coupling eventuated by the enhanced Hf-d electronic density of states at Fermi level under high pressure.

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“…[35][36][37] This method can effectively find the ground-state and low-energy metastable structures with only the given chemical composition, which has been successfully demonstrated by various applications ranging from elemental solids to binary and ternary compounds. [38][39][40][41][42][43][44][45][46][47][48] The detailed descriptions about this structural search methodology can be found in Refs. [35,36].…”

Section: Methodsmentioning

confidence: 99%

Pressure-induced novel structure with graphene-like boron-layer in titanium monoboride

Jin¹,

Zhang²,

Shan³

et al. 2022

Chinese Phys. B

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The recent discovery of the novel boron-framework in boron-rich metal borides with the complex structures and intriguing features under high pressure has stimulated the search into the unique boron-network in the metal monoborides or boron-deficient metal borides at high pressure. Herein, based on the particle swarm optimization algorithm combined with first-principles calculations, we thoroughly explored the structural evolution and properties of TiB up to 200 GPa. This material undergoes a pressure-induced phase transition of Pnma → Cmcm → Pmmm. Besides two known phases, namely, Pnma and Cmcm, an unexpected orthorhombic Pmmm structure was predicted to be energetically favored under the pressure range of 110.88-200 GPa. Intriguingly, the B covalent network is eventually evolved from a one-dimensional zig-zag chain in Pnma-TiB and Cmcm-TiB to a graphene-like B-sheet in Pmmm-TiB. On the basis of the microscopic hardness model, the calculated hardness (H v) values of Pnma at 1 atm, Cmcm at 100 GPa, and Pmmm at 140 GPa are 36.81 GPa, 25.17 GPa, and 15.36 GPa, respectively. Remarkably, analyses of density of states, electron localization function and COHP exhibit that the bonding nature in three TiB structures can be considered as a combination of the B-B and Ti-B covalent interactions. Moreover, the high hardness and excellently mechanical properties for three TiB polymorphs can be ascribed to the strong B-B and Ti-B covalent bonds.

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The crystal structures, phase stabilities, electronic structures and bonding features of iridium borides from first-principles calculations

Abstract: We mainly probe into phase stabilities, structural characters, elastic anisotropy and bonding features of the iridium borides under ambient pressure.

Cited by 9 publications

References 77 publications

First‐Principles Investigation on the Structural, Mechanical, and Bonding Properties of ZrB₂ Under Different Pressures

First‐Principles Investigation on the Structural, Mechanical, and Bonding Properties of ZrB₂ Under Different Pressures

A ten-fold coordinated high-pressure structure in hafnium dihydrogen with increasing superconducting transition temperature induced by enhancive pressure

Pressure-induced novel structure with graphene-like boron-layer in titanium monoboride

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The crystal structures, phase stabilities, electronic structures and bonding features of iridium borides from first-principles calculations

Abstract: We mainly probe into phase stabilities, structural characters, elastic anisotropy and bonding features of the iridium borides under ambient pressure.

Cited by 9 publications

References 77 publications

First‐Principles Investigation on the Structural, Mechanical, and Bonding Properties of ZrB2 Under Different Pressures

First‐Principles Investigation on the Structural, Mechanical, and Bonding Properties of ZrB2 Under Different Pressures

A ten-fold coordinated high-pressure structure in hafnium dihydrogen with increasing superconducting transition temperature induced by enhancive pressure

Pressure-induced novel structure with graphene-like boron-layer in titanium monoboride

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Product

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First‐Principles Investigation on the Structural, Mechanical, and Bonding Properties of ZrB₂ Under Different Pressures

First‐Principles Investigation on the Structural, Mechanical, and Bonding Properties of ZrB₂ Under Different Pressures