Theoretical study on the structural, mechanical, electronic properties and QTAIM of CrB
                    <sub>4</sub>
                    as a hard material

Li, Xiaohong; Cui, Hong‐Ling; Zhang, Rui-Zhou

doi:10.1088/1674-1056/26/9/096201

Cited by 2 publications

(1 citation statement)

References 40 publications

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“…58) phase of CrB 4 is more stable. [48,49,56,57] According to the results of XRD and TEM, Niu et al believed the space group of CrB 4 is Pnnm (No. 58).…”

Section: Transition Metal Tetraboridesmentioning

confidence: 99%

Progress in functional studies of transition metal borides*

Zhu

2021

Chinese Phys. B

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In recent years, transition metal borides (TMBs) have attracted much attention because they are considered as potential superhard materials and have more abundant crystal structures compared with traditional superhard materials. So far, however, no superhard materials have been found in TMBs. A large number of structures and potential new properties in TMBs are induced by the various hybridization ways of boron atoms and the high valence electrons of transition metals, which provide many possibilities for its application. And most TMBs have layered structures, which make TMBs have the potential to be a two-dimensional (2D) material. The 2D materials have novel properties, but the research on 2D TMBs is still nearly blank. In this paper, the research progress of TMBs is summarized involving structure, mechanical properties, and multifunctional properties. The strong covalent bonds of boron atoms in TMBs can form one-dimensional, twodimensional, and three-dimensional substructures, and the multiple electron transfer between transition metal and boron leads to a variety of chemical bonds in TMBs, which are the keys to obtain high hardness and multifunctional properties of TMBs. Further research on the multifunctional properties of TMBs, such as superconductors, catalysts, and high hardness ferromagnetic materials, is of great significance to the discovery of new multifunctional hard materials.

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“…58) phase of CrB 4 is more stable. [48,49,56,57] According to the results of XRD and TEM, Niu et al believed the space group of CrB 4 is Pnnm (No. 58).…”

Section: Transition Metal Tetraboridesmentioning

confidence: 99%

Progress in functional studies of transition metal borides*

Zhu

2021

Chinese Phys. B

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Study of the Physical and Mechanical Properties of Titanium in Volume by the MEAM Method

Mimboui,

Honguelet,

Nsongo

2024

MNSMS

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In this work we present the results of our study on the physical and mechanical properties of titanium in volume. The work consisted in determining its physical and mechanical properties under different crystallographic structures (HCP, FCC, BCC and SC) using the Modified Embedded Atom Method (MEAM) and the MEAM potential of titanium. We used the LAMMPS calculation code, based on classical molecular dynamics, to determine the most stable structure of titanium, which is the hexagonal compact structure (HCP) with crystal parameters a = 2.952 Å and c = 4.821 Å and a cohesion energy of −4.87 eV. This structure is seconded by the cubic centred structure (BCC) with a lattice parameter a = 3.274 Å and a cohesive energy of −4.84 eV. It was shown that titanium can crystallise into a third structure which is the facecentred cubic (FCC) structure with a lattice parameter a = 4.143 Å and a cohesive energy of −4.82 eV. The results obtained in this study were compared with the theoretical results and showed considerable agreement.

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Theoretical study on the structural, mechanical, electronic properties and QTAIM of CrB ₄ as a hard material

Cited by 2 publications

References 40 publications

Progress in functional studies of transition metal borides*

Progress in functional studies of transition metal borides*

Study of the Physical and Mechanical Properties of Titanium in Volume by the MEAM Method

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Theoretical study on the structural, mechanical, electronic properties and QTAIM of CrB 4 as a hard material

Cited by 2 publications

References 40 publications

Progress in functional studies of transition metal borides*

Progress in functional studies of transition metal borides*

Study of the Physical and Mechanical Properties of Titanium in Volume by the MEAM Method

Contact Info

Product

Resources

About

Theoretical study on the structural, mechanical, electronic properties and QTAIM of CrB ₄ as a hard material