Ultraincompressible, superhard materials
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 …
through trial and error. Despite the difficulties in synthesizing such materials, interest in this …
First-principles design of strong solids: Approaches and applications
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 …
attempts to critically cover an extended field of first-principles derived mechanical properties …
Extraordinary indentation strain stiffening produces superhard tungsten nitrides
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 …
new generation of superhard solids, but indentation strain softening has hitherto limited their …
A first-principles prediction of anisotropic elasticity and thermal properties of potential superhard WB3
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) …
properties of hexagonal (hP4-WB 3, hP8-WB 3 and hP16-WB 3) and trigonal (hR24-WB 3) …
Thermal-stability of the enhanced piezoelectric, energy storage and electrocaloric properties of a lead-free BCZT ceramic
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 …
aroused much attention due to its enhanced piezoelectric, energy storage and electrocaloric …
Anomalous Stress Response of Ultrahard Compounds
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 …
Here, we show by first-principles calculations that their stress-strain relations display …
New tungsten borides, their stability and outstanding mechanical properties
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 …
expected to be stable in a wide range of conditions, according to the computed composition …
[HTML][HTML] Computational discovery of hard and superhard materials
Computational materials discovery is a booming field of science, which helps in predicting
new unexpected materials with optimal combinations of various physical properties. Going …
new unexpected materials with optimal combinations of various physical properties. Going …
Computational materials discovery: the case of the W–B system
By means of variable-compositional evolutionary algorithms, in combination with first-
principles calculations, the compositions, structures and mechanical properties of the W–B …
principles calculations, the compositions, structures and mechanical properties of the W–B …
Structure of superhard tungsten tetraboride: A missing link between MB2 and MB12 higher borides
Superhard metals are of interest as possible replacements with enhanced properties over
the metal carbides commonly used in cutting, drilling, and wear-resistant tooling. Of the …
the metal carbides commonly used in cutting, drilling, and wear-resistant tooling. Of the …