Materials discovery at high pressures

L Zhang, Y Wang, J Lv, Y Ma - Nature Reviews Materials, 2017 - nature.com
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 …

Microscopic theory of hardness and design of novel superhard crystals

Y Tian, B Xu, Z Zhao - International Journal of Refractory Metals and Hard …, 2012 - Elsevier
Hardness can be defined microscopically as the combined resistance of chemical bonds in
a material to indentation. The current review presents three most popular microscopic …

An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

MI Naher, SH Naqib - Scientific Reports, 2021 - nature.com
In recent days, study of topological Weyl semimetals have become an active branch of
physics and materials science because they led to realization of the Weyl fermions and …

Nanotwinned diamond with unprecedented hardness and stability

Q Huang, D Yu, B Xu, W Hu, Y Ma, Y Wang, Z Zhao… - Nature, 2014 - nature.com
Although diamond is the hardest material for cutting tools, poor thermal stability has limited
its applications, especially at high temperatures. Simultaneous improvement of the hardness …

A model of hardness and fracture toughness of solids

E Mazhnik, AR Oganov - Journal of Applied Physics, 2019 - pubs.aip.org
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 …

Modeling hardness of polycrystalline materials and bulk metallic glasses

XQ Chen, H Niu, D Li, Y Li - Intermetallics, 2011 - Elsevier
Though extensively studied, hardness, defined as the resistance of a material to
deformation, still remains a challenging issue for a formal theoretical description due to its …

Ultrahard nanotwinned cubic boron nitride

Y Tian, B Xu, D Yu, Y Ma, Y Wang, Y Jiang, W Hu… - Nature, 2013 - nature.com
Cubic boron nitride (cBN) is a well known superhard material that has a wide range of
industrial applications. Nanostructuring of cBN is an effective way to improve its hardness by …

Room‐Temperature Wide‐Gap Inorganic Materials with Excellent Plasticity

H Huang, H Chen, Z Gao, Y Ma, K Zhao… - Advanced Functional …, 2023 - Wiley Online Library
In general, inorganic non‐metallic materials exhibit brittleness, and achieving plasticity in
wide‐gap semiconductors or dielectrics poses an even greater challenge. Historically, silver …

T-carbon: a novel carbon allotrope

XL Sheng, QB Yan, F Ye, QR Zheng, G Su - Physical review letters, 2011 - APS
A structurally stable crystalline carbon allotrope is predicted by means of the first-principles
calculations. This allotrope can be derived by substituting each atom in diamond with a …

Simple and accurate model of fracture toughness of solids

H Niu, S Niu, AR Oganov - Journal of Applied Physics, 2019 - pubs.aip.org
Fracture toughness KIC plays an important role in materials design. Along with numerous
experimental methods to measure the fracture toughness of materials, its understanding and …