The first-principles calculations were used to predict the anisotropic elasticity and thermal
properties of hexagonal (hP4-WB 3, hP8-WB 3 and hP16-WB 3) and trigonal (hR24-WB 3) …

In the present study, we calculated the effects of boron content on the elastic properties,
fracture toughness, ideal tensile strength ([0001] and [11 2¯ 1] directions) and thermal …

In the present work, we performed the first-principles calculations to investigate the phase
stabilities, elastic anisotropies and thermal conductivities of WB 2 in hexagonal, trigonal and …

The structural, electronic and optical properties of six WB 2 diborides with hP3, hP6, hP12,
oP6, hR9 and hR 18 structures were systematically investigated using the first-principles …

In order to better understand the physical properties and provide theoretical support for the
applications of ScBC and YBC ternary cermet phases, the electronic, elastic, optical and …

For better synthesis and use of WB 3 triborides surface coatings, structural, electronic and
optical properties of hexagonal and trigonal hP4, hP8, hP16 and hR24-WB 3 triborides were …

In this work,(W, Ti) B 2 films with different stoichiometric ratio Ti/W deposited on silicon and
304 stainless steel by radio frequency magnetron sputtering are presented. The coatings …

Although transition metal borides (TMBs) are promising superhard materials, the research
and development of new TMB superhard materials is still a great challenge. Naturally, the …

Although ZrB12 is a promising advanced material because of the boron cuboctahedron
cages, the hardness of ZrB12 remains controversy. Here, we apply first‐principles …

As an efficient tool for theoretical investigation, the first-principles calculation based on
Density Functional Theory (DFT) has been applied to various fields of material development …