4.7 Article

Hardness and superconductivity in tetragonal LiB4 and NaB4

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Novel Boron-rich Phosphides with High Hardness, Large Strain, and Magnetism

Linyan Wang et al.

Summary: We conducted an extensive study on different B-P stoichiometries under pressure using a particle swarm optimization method and first-principles calculations. BP and B6P were found to be thermodynamically stable at 1 atm, while other stoichiometries were metastable. Under pressure, BP and B6P remained stable up to 80 GPa, while other stoichiometries became unstable at lower pressures. We predicted a new Cmca B6P structure with the lowest energy and higher shear strain than the R (3) over barm structure. Additionally, we found that the predicted Pm B8P is a magnetic semiconductor with a magnetic moment of 1 mu(B). All these boron-rich phosphides are hard materials. These results enrich the B-P phase diagram and promote extensive research on their excellent properties.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2023)

Article Chemistry, Multidisciplinary

Conventional High-Temperature Superconductivity in Metallic, Covalently Bonded, Binary-Guest C-B Clathrates

Nisha Geng et al.

Summary: Density functional theory (DFT) calculations were performed on compounds with up to two different metal atoms, and it was found that the size of the metal cation is crucial for the stability of the B-C framework. High-throughput DFT calculations identified 22 dynamically stable XYB6C6 binary-guest compounds, expanding the number of synthesizable phases. The average oxidation state of the metal atoms can tune the density of states and superconducting critical temperature, with KPbB6C6 predicted to have the highest Tc among the studied phases.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2023)

Review Multidisciplinary Sciences

Pressure-induced superconductivity at 32 K in MoB2

Cuiying Pei et al.

Summary: The discovery of superconductivity up to 32K in MoB2 under pressure is reported, highlighting the roles of transitional metals in high-Tc superconductors. Despite the exploration of approximately 100 binary borides, only a few of them exhibit relatively low Tc superconductivity. The high Tc of 32K in MoB2 is well explained by theoretical calculations based on electron-phonon coupling, with the coupling between Mo's d electrons and out-of-plane Mo-phonon modes being the main driving force. This study provides insights into the exploration of high-Tc superconductors in transition metal borides.

NATIONAL SCIENCE REVIEW (2023)

Article Chemistry, Multidisciplinary

Clathrate-Like Alkali and Alkaline-Earth Metal Borides: A New Family of Superconductors with Superior Hardness

Shuai Han et al.

Summary: A class of hard superconductors in alkali or alkaline-earth metal (AM) borides, called AMB(7), has been reported, exhibiting superior hardness and conductivity. The highest hardness and maximum superconducting transition temperature are achieved in SrB7 and MgB7 respectively. This study opens up a new avenue for searching and designing novel superconductors with favorable mechanical properties under high pressure and high-temperature conditions.

ADVANCED FUNCTIONAL MATERIALS (2023)

Article Physics, Applied

Novel thorium borides and their hardness and superconductivity under pressure: Ab initio calculations

B. D. Sahoo et al.

Summary: Through ab initio evolutionary searches, stable compounds in the Th-B system and their properties under different pressures were predicted and computed. The compounds exhibited different characteristics such as hardness, electron-phonon coupling constant, critical temperature, and superconductivity behavior at different pressures. The calculations also provided thermophysical properties of the materials.

JOURNAL OF APPLIED PHYSICS (2023)

Article Physics, Condensed Matter

Phase diagram and superconductivity of calcium alanates under pressure

Simone Di Cataldo et al.

Summary: In this paper, a first-principles study of the high-pressure superconducting phase diagram of calcium alanates (Ca-Al-H) is presented. The study is based on ab-initio crystal structure prediction and anisotropic Migdal-Eliashberg Theory. By conducting a full scan of the ternary convex hull at several pressures between 0 and 300 GPa, several new structural motifs with high Al-H coordination were identified. Among these new phases, a phase with CaAlH7 composition at 300 GPa was found to be dynamically stable down to 50 GPa, with a predicted superconducting T (c) of 82 K, suggesting it could be a promising template for achieving increased chemical precompression in ternary hydrides. The findings provide insights into the structure-property relationships of calcium alanates under high pressure and suggest a possible strategy for achieving conventional superconductivity at low pressures.

JOURNAL OF PHYSICS-CONDENSED MATTER (2023)

Article Materials Science, Multidisciplinary

Superhard BC2N in cubic diamondlike structure

Xingyu Wang et al.

Summary: Using a first-principles electronic structure framework, we predicted a cubic BC2N crystal structure and found it to match with experimental data. The estimated Vicker's hardness of this structure is 77 GPa, demonstrating its intrinsic superhard nature. These findings may clarify the long-term unsolved crystal structure of cubic BC2N and facilitate the design and discovery of superhard materials.

PHYSICAL REVIEW B (2023)

Article Chemistry, Multidisciplinary

Fabrication of Alkali Metal Boride: Honeycomb-Like Structured NaB4 with High Hardness and Excellent Electrical Conductivity

Bo Zhao et al.

Summary: This paper reports the successful synthesis of a novel hard alkali metal boride NaB4 with high thermal stability and metallic behaviors, which exhibits high hardness, excellent incompressibility, and undergoes a metallic-semiconducting transition under high pressure.

ADVANCED FUNCTIONAL MATERIALS (2022)

Article Multidisciplinary Sciences

Creating superconductivity in WB2 through pressure-induced metastable planar defects

J. Lim et al.

Summary: High-pressure electrical resistivity measurements and theoretical calculations reveal that superconductivity can be induced in ultra-hard WB2 during compression, originating from the formation of metastable stacking faults and twin boundaries. The appearance of superconductivity is not accompanied by a structural transition, but instead correlated with the formation and percolation of mechanically-induced stacking faults and twin boundaries, as confirmed by synchrotron x-ray diffraction measurements.

NATURE COMMUNICATIONS (2022)

Article Chemistry, Physical

Novel Class of Rhenium Borides Based on Hexagonal Boron Networks Interconnected by Short B2 Dumbbells

Elena Bykova et al.

Summary: A new class of rhenium borides with attractive mechanical, electronic, and other properties was identified. These compounds have a unique structural organization and potential for synthesizing new compounds with similar properties.

CHEMISTRY OF MATERIALS (2022)

Article Chemistry, Multidisciplinary

Treating Superhard Materials as Anomalies

Ziyan Zhang et al.

Summary: This article presents an anomaly detection framework for discovering rare materials and uses it to identify materials with exceptional properties such as superhardness. By analyzing the encoded and decoded crystal structures, insights into the crystal-chemical origin of hardness are obtained. This methodology can be generalized to design other outlier materials with rare and unexpected physical properties.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

Article Chemistry, Inorganic & Nuclear

Influence of pressure on the structure, mechanical and dynamic properties of boron-rich Na2B30

Jing Chang et al.

Summary: This study investigated the effects of pressure on the structural, mechanical, and dynamical properties of the newly discovered orthorhombic sodium boride using first-principles calculations. The results showed that increasing pressure favored the I212121-Na2B30 phase over the Imma-Na(2)B(30) phase, with superior mechanical properties and hardness. High pressure could reduce the brittleness of Na2B30, and both phases were dynamically stable at 0 GPa.

JOURNAL OF SOLID STATE CHEMISTRY (2021)

Article Chemistry, Multidisciplinary

Electronic Structure and Superconductivity of Compressed Metal Tetrahydrides

Tiange Bi et al.

Summary: The study reveals that Tetrahydrides crystallizing in the ThCr2Si2 structure type become stable for metals under pressure, with the valence and radius of metal atoms determining their electronic structure and bonding. The microscopic mechanism of superconductivity involves phonon modes related to the H2 delta- units and the formation of hydrogenic motifs.

CHEMISTRY-A EUROPEAN JOURNAL (2021)

Article Chemistry, Physical

Superconductive Sodium Carbides with Pentagon Carbon at High Pressures

Qiuping Yang et al.

Summary: Through structure search and calculations, several new sodium carbides were discovered with multiple structure evolutions in carbon atom arrangements, and one of them was predicted to potentially have high superconductivity. This work provides new insights for future research on high superconductivity in metal carbide systems.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

Article Chemistry, Physical

Computational Search for New W-Mo-B Compounds

Alexander G. Kvashnin et al.

CHEMISTRY OF MATERIALS (2020)

Article Physics, Applied

Simple and accurate model of fracture toughness of solids

Haiyang Niu et al.

JOURNAL OF APPLIED PHYSICS (2019)

Article Engineering, Electrical & Electronic

Physical Properties of Superhard Diamond-Like BC5 from a First-Principles Study

Irem O. Alp et al.

JOURNAL OF ELECTRONIC MATERIALS (2018)

Article Chemistry, Physical

Hexagonal BC2N with Remarkably High Hardness

Lulu Liu et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

Article Chemistry, Physical

New Tungsten Borides, Their Stability and Outstanding Mechanical Properties

Alexander G. Kvashnin et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Article Nanoscience & Nanotechnology

Perspective: Superhard metal borides: A look forward

Georgiy Akopov et al.

APL MATERIALS (2018)

Article Chemistry, Physical

High-Pressure Evolution of Unexpected Chemical Bonding and Promising Superconducting Properties of YB6

Jianyun Wang et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

Article Materials Science, Multidisciplinary

Predicting the ground-state structure of sodium boride

Xin-Ling He et al.

PHYSICAL REVIEW B (2018)

Article Chemistry, Multidisciplinary

Ultrastrong Boron Frameworks in ZrB12: A Highway for Electron Conducting

Teng Ma et al.

ADVANCED MATERIALS (2017)

Review Chemistry, Multidisciplinary

Rediscovering the Crystal Chemistry of Borides

Georgiy Akopov et al.

ADVANCED MATERIALS (2017)

Article Chemistry, Multidisciplinary

Superhard Monoborides: Hardness Enhancement through Alloying in W1-xTaxB

Michael T. Yeung et al.

ADVANCED MATERIALS (2016)

Review Materials Science, Multidisciplinary

Recent Advances in Superhard Materials

Zhisheng Zhao et al.

ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 46 (2016)

Review Materials Science, Multidisciplinary

Ultraincompressible, Superhard Materials

Michael T. Yeung et al.

ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 46 (2016)

Article Chemistry, Physical

Superhard Mixed Transition Metal Dodecaborides

Georgiy Akopov et al.

CHEMISTRY OF MATERIALS (2016)

Article Chemistry, Multidisciplinary

LOBSTER: A Tool to Extract Chemical Bonding from Plane-Wave Based DFT

Stefan Maintz et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)

Article Chemistry, Physical

Coexistence of Superconductivity and Superhardness in Beryllium Hexaboride Driven by Inherent Multicenter Bonding

Lailei Wu et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

Article Thermodynamics

Stability of 41 metal-boron systems at 0 GPa and 30 GPa from first principles

A. G. Van der Geest et al.

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY (2014)

Article Chemistry, Physical

Hardness of FeB4: Density functional theory investigation

Miao Zhang et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Physics, Applied

Interstitial-boron solution strengthened WB3+x

Xiyue Cheng et al.

APPLIED PHYSICS LETTERS (2013)

Article Chemistry, Physical

First-principles structural design of superhard materials

Xinxin Zhang et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Multidisciplinary Sciences

Ultrahard nanotwinned cubic boron nitride

Yongjun Tian et al.

NATURE (2013)

Article Chemistry, Multidisciplinary

Creation of Nanostuctures by Extreme Conditions: High-Pressure Synthesis of Ultrahard Nanocrystalline Cubic Boron Nitride

Vladimir L. Solozhenko et al.

ADVANCED MATERIALS (2012)

Article Materials Science, Multidisciplinary

Microscopic theory of hardness and design of novel superhard crystals

Yongjun Tian et al.

INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS (2012)

Article Chemistry, Multidisciplinary

From Wade-Mingos to Zintl-Klemm at 100 GPa: Binary Compounds of Boron and Lithium

Andreas Hermann et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

Article Chemistry, Physical

Modeling hardness of polycrystalline materials and bulk metallic glasses

Xing-Qiu Chen et al.

INTERMETALLICS (2011)

Article Multidisciplinary Sciences

Tungsten tetraboride, an inexpensive superhard material

Reza Mohammadi et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)

Review Chemistry, Multidisciplinary

Advancements in the Search for Superhard Ultra-Incompressible Metal Borides

Jonathan B. Levine et al.

ADVANCED FUNCTIONAL MATERIALS (2009)

Review Physics, Condensed Matter

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Article Materials Science, Multidisciplinary

Prediction of superconducting properties of CaB2 using anisotropic Eliashberg theory

Hyoung Joon Choi et al.

PHYSICAL REVIEW B (2009)

Article Chemistry, Multidisciplinary

Transition Metal Borides: Superhard versus Ultra-incompressihle

Qinfen Gu et al.

ADVANCED MATERIALS (2008)

Article Physics, Multidisciplinary

Electronic and structural origin of ultraincompressibility of 5d transition-metal diborides MB2 (M=W, re, os)

Xing-Qiu Chen et al.

PHYSICAL REVIEW LETTERS (2008)

Article Multidisciplinary Sciences

Synthesis of ultra-incompressible superhard rhenium diboride at ambient pressure

Hsiu-Ying Chung et al.

SCIENCE (2007)

Article Physics, Applied

Superhard nanocomposite of dense polymorphs of boron nitride: Noncarbon material has reached diamond hardness

Natalia Dubrovinskaia et al.

APPLIED PHYSICS LETTERS (2007)

Editorial Material Multidisciplinary Sciences

Materials science - Designing superhard materials

RB Kaner et al.

SCIENCE (2005)

Article Multidisciplinary Sciences

Superconductivity at 39 K in magnesium diboride

J Nagamatsu et al.

NATURE (2001)