Discovering new materials with desired properties has been a dominant and crucial topic of
interest in the field of materials science in the past few decades. In this work, novel carbon …

Two novel non-isoelectronic with diamond (non-IED) B–C–O phases (tI16-B 8 C 6 O 2 and
mP16-B 8 C 5 O 3) have been unmasked. The research of the phonon scattering spectra …

Hard materials are widely used in industrial processing and basic scientific research. It is of
great significance to design new lightweight and high hard materials. In current review, the …

We build random forests models to predict elastic properties and mechanical hardness of a
compound, using only its chemical formula as input. The model training uses over 10,000 …

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

A 3-dimension orthorhombic symmetry carbon allotrope structure oP10 carbon with space
group Pmma is investigated based on density functional theory. The oP10 carbon is …

We predict a new ternary hydride MgSiH 6 under high pressures, which is a metal with an
ionic feature and takes on a simple cubic structure with space group P m-3 above 250 GPa …

The structural, elastic, electronic and optical properties of MoAlB were investigated by first-
principles calculations. The hardness of MoAlB is 12.71 GPa, which is relatively softer and …

Hard and superhard materials are essential for a myriad of scientific, biomedical, and
industrial applications. Their ability to resist indentation stems from the relationship between …

This paper reviews state-of-the-art research and new approaches in studying the field of
high-melting point (> 2000 C) compounds such as carbides, nitrides, borides, and oxides …