Pressure is a fundamental thermodynamic variable that can be used to control the properties
of materials, because it reduces interatomic distances and profoundly modifies electronic …

In superhard materials research, two topics are of central focus. One is to understand
hardness microscopically and to establish hardness models with atomic parameters, which …

In order to reduce the greenhouse effect caused by the rapid increase of CO 2 concentration
in the atmosphere, it is necessary to develop more efficient, controllable, and highly …

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

We present a numerical modeling workflow based on machine learning which reproduces
the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic …

Zirconium diboride (ZrB2) is an important ultra-high-temperature ceramic, which exhibits
outstanding mechanical properties and is widely used in extreme environments. Extensive …

Atomistic structure prediction from “scratch” is one of the central issues in physical, chemical,
materials and planetary science, and it will inevitably play a critical role in accelerating …

The computational prediction of superhard materials would enable the in silico design of
compounds that could be used in a wide variety of technological applications. Herein, good …

Nitrogen-rich compounds have attracted significant fundamental and practical interest owing
to their ability to accommodate diverse nitrogen-bonding patterns and their feasibility as high …

Polynitrogen compounds especially pentazolate anion complexes recently have attracted
substantial attention due to their promising potential as high-energy-density materials. Here …