Crystal structure prediction of new ternary compounds is challenging due to a very large
chemical space with many possible compositions, few of which turn out to be stable. Using …

In this study, we have used density functional theory (DFT) calculations to characterize if and
how defects influence the stability and electronic/mechanical properties of MB 2 (AlB 2-type) …

Finding allotropes with novel structures and intriguing properties is of great interest from
both fundamental and applicable standpoints. Here, we propose a hitherto unknown boron …

Superhard materials (ie, those having a load-invariant Vickers hardness HV≥ 40 GPa) are
widely used in many industrial applications (abrasives, cutting tool materials, wear-resistant …

We apply the first-principles calculations to investigate the structure, mechanical, and
thermodynamic properties of WB12 and TiB12 under high pressure (0–100 GPa). The …

This study reports the formation of a ceramic composite consisting only of boride phases
with an artificially created hierarchical superstructure. Such a composite was formed during …

This study continues the virtual tensile test development for molecular crystals, where
polymorphs exhibit different mechanical properties. Brittle, plastic, and elastic polymorphs of …

We study the hard and electrically conductive multicomponent diboride Ti 0.25 Zr 0.25 Hf
0.25 Ta 0.25 B 2 with high thermal stability by ab-initio calculations. We focus on the effect of …

Transition metal boride, especially the hafnium boride Hf-B, is important and attractive to
various applications. Understanding the correlations of material structure to mechanical …

Fabrication and development of HfB 2-based nanostructured coatings was investigated. All
films were deposited on stainless-steel substrates by RF magnetron sputtering from …