The search for new ultraincompressible, superhard materials has been performed largely
through trial and error. Despite the difficulties in synthesizing such materials, interest in this …

In the design of strong solids, especially hard and superhard materials, this review article
attempts to critically cover an extended field of first-principles derived mechanical properties …

Transition-metal light-element compounds are a class of designer materials tailored to be a
new generation of superhard solids, but indentation strain softening has hitherto limited their …

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) …

The lead-free Ba0. 85Ca0. 15Zr0. 10Ti0. 90O3 (BCZT) relaxor ferroelectric ceramic has
aroused much attention due to its enhanced piezoelectric, energy storage and electrocaloric …

Boron-rich tungsten borides are premier prototypes of a new class of ultrahard compounds.
Here, we show by first-principles calculations that their stress-strain relations display …

Computational materials discovery is a booming field of science, which helps in predicting
new unexpected materials with optimal combinations of various physical properties. Going …

We predict new tungsten borides, some of which are promising hard materials that are
expected to be stable in a wide range of conditions, according to the computed composition …

By means of variable-compositional evolutionary algorithms, in combination with first-
principles calculations, the compositions, structures and mechanical properties of the W–B …

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 …