Progress in the discovery of new materials has been accelerated by the development of
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …

A variety of cutting tool materials are used for the contact mode mechanical machining of
components under extreme conditions of stress, temperature and/or corrosion, including …

Hardness and fracture toughness are some of the most important mechanical properties.
Here, we propose a simple model that uses only the elastic properties to calculate the …

Transition-metal boron-rich compounds exhibit favorable synthesis conditions and
mechanical properties that hold great promise for wide-ranging applications. However, the …

Hardness was measured for six different nominally pure and single-phase high-entropy
diboride ceramics with the AlB 2 structure that were produced by a two-step process. Most of …

Long thought to be impossible, crystal structure prediction (CSP) is a thriving field today, with
many important discoveries in fields as diverse as computational materials discovery, drug …

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

Iron-based catalysts for peroxymonosulfate (PMS) activation hold considerable potential in
water treatment. However, the slow conversion of Fe (III) to Fe (II) restricts its large-scale …

Molybdenum borides were studied theoretically using first-principles calculations,
parameterized lattice model, and global optimization techniques to determine stable crystal …

We proposed an efficient method toward the synthesis of higher tungsten boride WB5–x in
the vacuumless direct current atmospheric arc discharge plasma. The crystal structure of the …